From e5fbd15b9dd257082a0b6706db6e5e34afd4b904 Mon Sep 17 00:00:00 2001 From: James Michael Goff Date: Wed, 14 Feb 2024 15:06:01 -0700 Subject: [PATCH] ACE mliap examples and virial support --- examples/mliap/ACE_NN_Pytorch.pt | Bin 0 -> 69932 bytes examples/mliap/Cu_ACE.mliap.pytorch.model.pt | Bin 0 -> 8778 bytes examples/mliap/H_N_O_ccs.yace | 294 +++++++++++++++++++ examples/mliap/README | 41 +++ examples/mliap/Ta06A.mliap.pytorch.model.pt | Bin 0 -> 3076 bytes examples/mliap/Ta_ACE.mliap.pytorch.model.pt | Bin 0 -> 3914 bytes examples/mliap/ace_compute_struct.data | 172 +++++++++++ examples/mliap/ccs_single_element.yace | 46 +++ examples/mliap/convert_mliap_lin_ACE.py | 32 ++ examples/mliap/in.mliap.ace.compute | 25 ++ examples/mliap/in.mliap.pytorch.ace | 54 ++++ examples/mliap/in.mliap.pytorch.ace.NN | 60 ++++ examples/mliap/linear_ACE_ccs.yace | 150 ++++++++++ examples/mliap/linear_ACE_coeff.acecoeff | 148 ++++++++++ examples/mliap/mliap_pytorch_ACE.py | 97 ++++++ src/ML-IAP/mliap_data.cpp | 16 +- src/ML-IAP/mliap_data.h | 3 +- src/ML-IAP/mliap_descriptor_ace.cpp | 84 +++--- src/ML-IAP/mliap_descriptor_ace.h | 2 +- 19 files changed, 1159 insertions(+), 65 deletions(-) create mode 100644 examples/mliap/ACE_NN_Pytorch.pt create mode 100644 examples/mliap/Cu_ACE.mliap.pytorch.model.pt create mode 100644 examples/mliap/H_N_O_ccs.yace create mode 100644 examples/mliap/Ta06A.mliap.pytorch.model.pt create mode 100644 examples/mliap/Ta_ACE.mliap.pytorch.model.pt create mode 100644 examples/mliap/ace_compute_struct.data create mode 100644 examples/mliap/ccs_single_element.yace create mode 100644 examples/mliap/convert_mliap_lin_ACE.py create mode 100644 examples/mliap/in.mliap.ace.compute create mode 100644 examples/mliap/in.mliap.pytorch.ace create mode 100644 examples/mliap/in.mliap.pytorch.ace.NN create mode 100644 examples/mliap/linear_ACE_ccs.yace create mode 100644 examples/mliap/linear_ACE_coeff.acecoeff create mode 100644 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z%I7*dZiO)Yt+x*VdAE&^{qrl{p=IMWbHWFEjyHCdzrqyp>3ptTn0K(JxV^Of2dJ2E A!2kdN literal 0 HcmV?d00001 diff --git a/examples/mliap/H_N_O_ccs.yace b/examples/mliap/H_N_O_ccs.yace new file mode 100644 index 0000000000..2953222216 --- /dev/null +++ b/examples/mliap/H_N_O_ccs.yace @@ -0,0 +1,294 @@ +elements: [H, N, O] +E0: [0.000000, 0.000000, 0.000000] +deltaSplineBins: 0.001000 +embeddings: + 0: {ndensity: 1, FS_parameters: [1.0, 1.0], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250} + 1: {ndensity: 1, FS_parameters: [1.0, 1.0], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250} + 2: {ndensity: 1, FS_parameters: [1.0, 1.0], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250} +bonds: + [0, 0]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.0, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance} + [0, 1]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.5, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance} + [0, 2]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.7, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance} + [1, 0]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.5, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance} + [1, 1]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 4.4, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance} + [1, 2]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.7, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance} + [2, 0]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.7, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance} + [2, 1]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.7, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance} + [2, 2]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.5, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance} +functions: + 0: + - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [2], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [2], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [2, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [2, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [2, 2], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [2, 2], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [2, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, 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0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - 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ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]} + 2: + - {mu0: 2, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 2, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 2, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 2, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]} + - 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ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [2, 2], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [2, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [2, 2], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [2, 2], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [1, 2, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]} + - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 2, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]} + - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]} + - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 2, 2], ns: [1, 1, 1], ls: [2, 1, 1], ms_combs: [-2, 1, 1, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 2, -1, -1], ctildes: [0.25819888974716115, -0.18257418583505536, -0.18257418583505536, 0.10540925533894599, 0.21081851067789198, 0.10540925533894599, -0.18257418583505536, -0.18257418583505536, 0.25819888974716115]} + - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]} + - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]} + - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]} + - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 2], ns: [1, 1, 1], ls: [1, 2, 1], ms_combs: [-1, 0, 1, -1, 1, 0, -1, 2, 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0.10540925533894599, -0.18257418583505536, -0.18257418583505536, 0.25819888974716115]} + - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 1], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]} + - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 2, 2], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]} + - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 2], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, 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num_ms_combs: 19, mus: [1, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]} + - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [2, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]} diff --git a/examples/mliap/README b/examples/mliap/README index 070ce86bfd..9bdcd4461b 100644 --- a/examples/mliap/README +++ b/examples/mliap/README @@ -160,3 +160,44 @@ in.mliap.so3.nn.Si ------------------ Example of NN model with SO3 descriptors for Si + +NOTE: The use of ACE within mliap requires the generalized Glebsch-Gordan +coefficients (a.k.a. coupling coefficients, ccs, etc.) are defined within +a ctilde file. These are used to construct the ACE descriptors for both +linear models and non-linear models within mliap. These define the size +of the ACE basis used as well as hyperparameters for the basis functions +for descriptors in mliap. These files may be generated with various +software for fitting ACE models must follow the format for ACE C-Tilde +potential files in `../PACKAGES/pace/*.ace` or the convenient yaml-based +`.yace` format. For the ACE mliap interface, the coupling coefficient file +should NOT include linear model coefficients. If the linear model coefficients +are included in the coupling coefficient file, mliap will evaluate ACE +contributions to a linear model rather than ACE descriptors. + +One convenient feature of mliap/ace, is that it enables the user to +decouple the linear model coefficients and the ace descriptors. Both are +typically included in ACE potentials with C-Tilde format. This is +demonstrated in the first example for ACE: linear model coefficients are +provided separately (in `linear_ACE_coeff.acecoeff`) from coupling +coefficients (in `linear_ACE_ccs.yace`). They are combined in a linear +pytorch model using `convert_mliap_lin_ACE.py`. + +in.mliap.pytorch.ace +------------------ + +Example of linear model with ACE descriptors for Ta + +in.mliap.ace.compute +------------------ + +Example for calculating multi-element ACE descriptors through ML-IAP + +in.mliap.pytorch.ace.NN +------------------ + +Example of NN model with ACE descriptors for Ta + +mliap_pytorch_ACE.py +------------------ + +Example of NN model with ACE descriptors for Ta through mliappy diff --git a/examples/mliap/Ta06A.mliap.pytorch.model.pt b/examples/mliap/Ta06A.mliap.pytorch.model.pt new file mode 100644 index 0000000000000000000000000000000000000000..bbce9a224943a2d82a9196586fb6a0230befd0e1 GIT binary patch literal 3076 zcmbtWYitx%6yBxpfr7NWi%SbswiTAycH5;$yRdyA4wPk~b_8LV-M!sAbarO%%xp_F z1d%M1sQ7>w4M}}~rpO}*B#3}x0vL=x&_70_{t+XHBL47)nwWU+%#`l7?3Tov+)U=4 zbH8)ueBZfu0!&V>%~n`w8#U(ImfJS)bo~lfOceOIE8eHcN*KCgas-HrBfQ4D;@x7K 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[0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [2, 2, 2], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [1, 1, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [2, 2, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]} + - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 0], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]} diff --git a/examples/mliap/convert_mliap_lin_ACE.py b/examples/mliap/convert_mliap_lin_ACE.py new file mode 100644 index 0000000000..a9925989e5 --- /dev/null +++ b/examples/mliap/convert_mliap_lin_ACE.py @@ -0,0 +1,32 @@ +import sys +import numpy as np +import torch + +# torch.nn.modules useful for defining a MLIAPPY model. +from lammps.mliap.pytorch import TorchWrapper, IgnoreElems + +# Read coefficients +coeffs = np.genfromtxt("linear_ACE_coeff.acecoeff",skip_header=4) +# If using the "linear_ACE_pot.yace" instead of just the clebsch-gordan coefficients in "linear_ACE_ccs.yace", +# uncomment below + +#B_coeffs = np.genfromtxt("linear_ACE_coeff.acecoeff",skip_header=4) +#coeffs = np.append(np.zeros(1),np.ones(len(B_coeffs)-1)) + +# Write coefficients to a pytorch linear model +bias = coeffs[0] +weights = coeffs[1:] +lin = torch.nn.Linear(weights.shape[0],1) +lin.to(torch.float64) +with torch.autograd.no_grad(): + lin.weight.set_(torch.from_numpy(weights).unsqueeze(0)) + lin.bias.set_(torch.as_tensor(bias,dtype=torch.float64).unsqueeze(0)) + +# Wrap the pytorch model for usage with mliappy coupling. +model = IgnoreElems(lin) # The linear module does not use the types. +n_descriptors = lin.weight.shape[1] +print ('ndescriptors',n_descriptors) +n_elements = 1 +linked_model = TorchWrapper(model,n_descriptors=n_descriptors,n_elements=n_elements) + +torch.save(linked_model,"Ta_ACE.mliap.pytorch.model.pt") diff --git a/examples/mliap/in.mliap.ace.compute b/examples/mliap/in.mliap.ace.compute new file mode 100644 index 0000000000..fa9a35da96 --- /dev/null +++ b/examples/mliap/in.mliap.ace.compute @@ -0,0 +1,25 @@ +#info all out log +units metal +atom_style atomic +boundary p p p +atom_modify map hash +read_data ace_compute_struct.data +mass 1 1.00 +mass 2 14.00 +mass 3 15.999 + +pair_style zero 5.7 +pair_coeff * * + + +compute ace all mliap descriptor ace H_N_O_ccs.yace model linear gradgradflag 1 +fix ace all ave/time 1 1 1 c_ace[*] file desc_out.dat mode vector + +thermo 1 +thermo_style custom & + pe pxy c_ace[1][1] c_ace[1][2] +thermo_modify norm no +run 0 + +uncompute ace +unfix ace diff --git a/examples/mliap/in.mliap.pytorch.ace b/examples/mliap/in.mliap.pytorch.ace new file mode 100644 index 0000000000..cc4363498f --- /dev/null +++ b/examples/mliap/in.mliap.pytorch.ace @@ -0,0 +1,54 @@ +# Demonstrate MLIAP/PyTorch interface to linear SNAP potential + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.316 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable ny equal ${nrep} +variable nz equal ${nrep} + +boundary p p p + +lattice bcc $a +region box block 0 ${nx} 0 ${ny} 0 ${nz} +create_box 1 box +create_atoms 1 box + +mass 1 180.88 + +# choose potential + +pair_style mliap model mliappy Ta_ACE.mliap.pytorch.model.pt descriptor ace linear_ACE_ccs.yace +pair_coeff * * Ta + +# Setup output + +compute eatom all pe/atom +compute energy all reduce sum c_eatom + +compute satom all stress/atom NULL +compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] +variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) + +thermo_style custom step temp epair c_energy etotal press v_press +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 loop geom +fix 1 all nve +run ${nsteps} + diff --git a/examples/mliap/in.mliap.pytorch.ace.NN b/examples/mliap/in.mliap.pytorch.ace.NN new file mode 100644 index 0000000000..e99f7a4969 --- /dev/null +++ b/examples/mliap/in.mliap.pytorch.ace.NN @@ -0,0 +1,60 @@ +# Demonstrate MLIAP/PyTorch interface to linear ACE potential + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.316 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable ny equal ${nrep} +variable nz equal ${nrep} + +boundary p p p + +lattice bcc $a +region box block 0 ${nx} 0 ${ny} 0 ${nz} +create_box 1 box +create_atoms 1 box + +mass 1 180.88 + +# choose potential + +pair_style mliap model mliappy ACE_NN_Pytorch.pt descriptor ace ccs_single_element.yace +pair_coeff * * Ta + + +# Setup output + +compute eatom all pe/atom +compute energy all reduce sum c_eatom + +compute satom all stress/atom NULL +compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] +variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) + +thermo_style custom step temp epair c_energy etotal press v_press +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 loop geom +fix 1 all nve + +# Uncomment dumps commands for visualization +#dump 0 all cfg 10 min.*.cfg mass type xs ys zs +#dump_modify 0 element Ta + +run ${nsteps} + diff --git a/examples/mliap/linear_ACE_ccs.yace b/examples/mliap/linear_ACE_ccs.yace new file mode 100644 index 0000000000..ca6043c8cd --- /dev/null +++ b/examples/mliap/linear_ACE_ccs.yace @@ -0,0 +1,150 @@ +elements: [Ta] +E0: [0.000000] +deltaSplineBins: 0.001000 +embeddings: + 0: {ndensity: 1, FS_parameters: [1.0, 1.0], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250} +bonds: + [0, 0]: {nradmax: 22, lmax: 5, nradbasemax: 22, radbasename: ChebExpCos, radparameters: [1.275], radcoefficients: [[[1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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0.19999999999999998]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [2, 2, 2], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [2, 2, 3], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [2, 3, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [2, 3, 2], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [2, 3, 3], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [3, 3, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [3, 3, 2], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [3, 3, 3], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [1, 1, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [1, 1, 3], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [1, 2, 3], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [1, 3, 3], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [2, 2, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [2, 2, 3], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [2, 3, 3], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [3, 3, 3], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]} + - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 0], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]} diff --git a/examples/mliap/linear_ACE_coeff.acecoeff b/examples/mliap/linear_ACE_coeff.acecoeff new file mode 100644 index 0000000000..7d03528ea8 --- /dev/null +++ b/examples/mliap/linear_ACE_coeff.acecoeff @@ -0,0 +1,148 @@ +# FitSNAP generated on 2024-02-14 14:25:57.119062 with Hash: 25830dc0b45aefc59d0d17c55647440f + +1 142 +Ta + 0.0 # B[0] + -22.5771067833568999 # B[1, 0, 0, 1, 0] + -0.0226270954591753157 # B[2, 0, 0, 2, 0] + 21.0023473528220208 # B[3, 0, 0, 3, 0] + 1.7434645625400198 # B[4, 0, 0, 4, 0] + 0.113236864432865389 # B[5, 0, 0, 5, 0] + 5.43628451822269376 # B[6, 0, 0, 6, 0] + -2.36555723449260613 # B[7, 0, 0, 7, 0] + 0.0 # B[8, 0, 0, 8, 0] + 0.0 # B[9, 0, 0, 9, 0] + 0.0 # B[10, 0, 0, 10, 0] + 0.0 # B[11, 0, 0, 11, 0] + 0.0 # B[12, 0, 0, 12, 0] + 0.0 # B[13, 0, 0, 13, 0] + 0.0 # B[14, 0, 0, 14, 0] + 0.0 # B[15, 0, 0, 15, 0] + 0.0 # B[16, 0, 0, 16, 0] + 0.0 # B[17, 0, 0, 17, 0] + 0.0 # B[18, 0, 0, 18, 0] + 0.0 # B[19, 0, 0, 19, 0] + 0.0 # B[20, 0, 0, 20, 0] + 0.0 # B[21, 0, 0, 21, 0] + 0.0 # B[22, 0, 0, 22, 0] + 10.170453688417453 # B[23, 0, 0, 0, 1, 1, 0, 0] + -1044.76281713462254 # B[24, 0, 0, 0, 1, 2, 0, 0] + 572.709651057556016 # B[25, 0, 0, 0, 1, 3, 0, 0] + -207.396680818678306 # B[26, 0, 0, 0, 1, 4, 0, 0] + 32.7288559698408079 # B[27, 0, 0, 0, 1, 5, 0, 0] + 0.00305266310444371686 # B[28, 0, 0, 0, 2, 2, 0, 0] + 400.569893681083443 # B[29, 0, 0, 0, 2, 3, 0, 0] + 778.880194276356406 # B[30, 0, 0, 0, 2, 4, 0, 0] + 170.855019855882375 # B[31, 0, 0, 0, 2, 5, 0, 0] + -205.570286473228464 # B[32, 0, 0, 0, 3, 3, 0, 0] + -398.963313160853545 # B[33, 0, 0, 0, 3, 4, 0, 0] + -83.81056240085789 # B[34, 0, 0, 0, 3, 5, 0, 0] + 180.0562397293142 # B[35, 0, 0, 0, 4, 4, 0, 0] + -20.5002365523065428 # B[36, 0, 0, 0, 4, 5, 0, 0] + 0.0 # B[37, 0, 0, 0, 5, 5, 0, 0] + -24.8835644197873833 # B[38, 0, 0, 0, 1, 1, 1, 1] + 147.129769901050679 # B[39, 0, 0, 0, 1, 2, 1, 1] + 0.0713620917875858463 # B[40, 0, 0, 0, 1, 3, 1, 1] + -17.3833330953580933 # B[41, 0, 0, 0, 1, 4, 1, 1] + 37.5505432848029557 # B[42, 0, 0, 0, 1, 5, 1, 1] + 0.0191804654757119011 # B[43, 0, 0, 0, 2, 2, 1, 1] + -96.7487163459104664 # B[44, 0, 0, 0, 2, 3, 1, 1] + -0.00658154694809357909 # B[45, 0, 0, 0, 2, 4, 1, 1] + -208.124342352098012 # B[46, 0, 0, 0, 2, 5, 1, 1] + -0.0268971567040146194 # B[47, 0, 0, 0, 3, 3, 1, 1] + 8.21287123634444605 # B[48, 0, 0, 0, 3, 4, 1, 1] + 71.6589883121345395 # B[49, 0, 0, 0, 3, 5, 1, 1] + 17.6098825203311371 # B[50, 0, 0, 0, 4, 4, 1, 1] + -39.1469526467952562 # B[51, 0, 0, 0, 4, 5, 1, 1] + 0.0 # B[52, 0, 0, 0, 5, 5, 1, 1] + 2.81218558029911136 # B[53, 0, 0, 0, 1, 1, 2, 2] + -80.6108937358992534 # B[54, 0, 0, 0, 1, 2, 2, 2] + 25.3006460556791914 # B[55, 0, 0, 0, 1, 3, 2, 2] + -0.116123733569896734 # B[56, 0, 0, 0, 1, 4, 2, 2] + -8.10435957901752779 # B[57, 0, 0, 0, 1, 5, 2, 2] + 0.00593831884284745735 # B[58, 0, 0, 0, 2, 2, 2, 2] + 0.0206072280264136751 # B[59, 0, 0, 0, 2, 3, 2, 2] + 112.907541723710054 # B[60, 0, 0, 0, 2, 4, 2, 2] + -25.3781020910149273 # B[61, 0, 0, 0, 2, 5, 2, 2] + 15.4580129414526724 # B[62, 0, 0, 0, 3, 3, 2, 2] + -58.4875833673028822 # B[63, 0, 0, 0, 3, 4, 2, 2] + 27.8541236484384527 # B[64, 0, 0, 0, 3, 5, 2, 2] + 0.0 # B[65, 0, 0, 0, 4, 4, 2, 2] + 0.0 # B[66, 0, 0, 0, 4, 5, 2, 2] + 0.0 # B[67, 0, 0, 0, 5, 5, 2, 2] + 9.58210832281941371 # B[68, 0, 0, 0, 1, 1, 3, 3] + -33.4771846186537587 # B[69, 0, 0, 0, 1, 2, 3, 3] + -0.147879214073858095 # B[70, 0, 0, 0, 1, 3, 3, 3] + -0.983689688855974187 # B[71, 0, 0, 0, 1, 4, 3, 3] + -11.2679823588990811 # B[72, 0, 0, 0, 1, 5, 3, 3] + 189.312912024886742 # B[73, 0, 0, 0, 2, 2, 3, 3] + -0.0774443286916917523 # B[74, 0, 0, 0, 2, 3, 3, 3] + -0.102873783395946994 # B[75, 0, 0, 0, 2, 4, 3, 3] + -0.0756462323598340036 # B[76, 0, 0, 0, 2, 5, 3, 3] + -53.7511259632733953 # B[77, 0, 0, 0, 3, 3, 3, 3] + 33.9879339807403227 # B[78, 0, 0, 0, 3, 4, 3, 3] + 0.0 # B[79, 0, 0, 0, 3, 5, 3, 3] + -0.00814999871185459988 # B[80, 0, 0, 0, 4, 4, 3, 3] + 0.0 # B[81, 0, 0, 0, 4, 5, 3, 3] + 3.05035839717992552 # B[82, 0, 0, 0, 5, 5, 3, 3] + 1.76189504052993939 # B[83, 0, 0, 0, 1, 1, 4, 4] + -0.0109697500983353419 # B[84, 0, 0, 0, 1, 2, 4, 4] + -5.99440757040523309 # B[85, 0, 0, 0, 1, 3, 4, 4] + 0.116301402805795331 # B[86, 0, 0, 0, 1, 4, 4, 4] + 0.0 # B[87, 0, 0, 0, 1, 5, 4, 4] + 0.0172995235996694294 # B[88, 0, 0, 0, 2, 2, 4, 4] + -0.00135295336403791727 # B[89, 0, 0, 0, 2, 3, 4, 4] + -31.9743471589821553 # B[90, 0, 0, 0, 2, 4, 4, 4] + 11.6375525926016525 # B[91, 0, 0, 0, 2, 5, 4, 4] + 7.1785297948853044 # B[92, 0, 0, 0, 3, 3, 4, 4] + 12.9049178783604273 # B[93, 0, 0, 0, 3, 4, 4, 4] + 0.0173960354063151836 # B[94, 0, 0, 0, 3, 5, 4, 4] + -5.44937275307428326 # B[95, 0, 0, 0, 4, 4, 4, 4] + 0.0 # B[96, 0, 0, 0, 4, 5, 4, 4] + 0.0 # B[97, 0, 0, 0, 5, 5, 4, 4] + 0.0 # B[98, 0, 0, 0, 1, 1, 5, 5] + 10.7017857691284473 # B[99, 0, 0, 0, 1, 2, 5, 5] + 0.0 # B[100, 0, 0, 0, 1, 3, 5, 5] + -2.64659600238826176 # B[101, 0, 0, 0, 1, 4, 5, 5] + 0.0 # B[102, 0, 0, 0, 1, 5, 5, 5] + -360.963728954691078 # B[103, 0, 0, 0, 2, 2, 5, 5] + 180.302930506343245 # B[104, 0, 0, 0, 2, 3, 5, 5] + -0.0927167842886253007 # B[105, 0, 0, 0, 2, 4, 5, 5] + -54.9792205296734906 # B[106, 0, 0, 0, 2, 5, 5, 5] + 0.0622968474897991967 # B[107, 0, 0, 0, 3, 3, 5, 5] + -19.0759694688697401 # B[108, 0, 0, 0, 3, 4, 5, 5] + 26.6639152270046758 # B[109, 0, 0, 0, 3, 5, 5, 5] + 0.0 # B[110, 0, 0, 0, 4, 4, 5, 5] + -2.17726871628644325 # B[111, 0, 0, 0, 4, 5, 5, 5] + 0.0 # B[112, 0, 0, 0, 5, 5, 5, 5] + 4.41210696714003525 # B[113, 0, 0, 0, 0, 1, 1, 1, 1, 1, 2, 2] + 0.0497159733881680083 # B[114, 0, 0, 0, 0, 1, 1, 2, 1, 1, 2, 2] + 3.50516630159326947 # B[115, 0, 0, 0, 0, 1, 1, 3, 1, 1, 2, 2] + 14.6179669221722417 # B[116, 0, 0, 0, 0, 1, 2, 1, 1, 1, 2, 2] + 755.058663506306175 # B[117, 0, 0, 0, 0, 1, 2, 2, 1, 1, 2, 2] + -240.568322578754731 # B[118, 0, 0, 0, 0, 1, 2, 3, 1, 1, 2, 2] + 0.0488714570610267046 # B[119, 0, 0, 0, 0, 1, 3, 1, 1, 1, 2, 2] + -187.841135117587072 # B[120, 0, 0, 0, 0, 1, 3, 2, 1, 1, 2, 2] + 32.3758624271038684 # B[121, 0, 0, 0, 0, 1, 3, 3, 1, 1, 2, 2] + 118.101507848151186 # B[122, 0, 0, 0, 0, 2, 2, 1, 1, 1, 2, 2] + -0.0136264036603733017 # B[123, 0, 0, 0, 0, 2, 2, 2, 1, 1, 2, 2] + -226.591848522424016 # B[124, 0, 0, 0, 0, 2, 2, 3, 1, 1, 2, 2] + 0.0333288835492624586 # B[125, 0, 0, 0, 0, 2, 3, 1, 1, 1, 2, 2] + -0.0087547361274342983 # B[126, 0, 0, 0, 0, 2, 3, 2, 1, 1, 2, 2] + 0.0104057653307802946 # B[127, 0, 0, 0, 0, 2, 3, 3, 1, 1, 2, 2] + -25.2394489573255107 # B[128, 0, 0, 0, 0, 3, 3, 1, 1, 1, 2, 2] + -83.6076290271592057 # B[129, 0, 0, 0, 0, 3, 3, 2, 1, 1, 2, 2] + 80.3884647598460305 # B[130, 0, 0, 0, 0, 3, 3, 3, 1, 1, 2, 2] + -0.669731707137959487 # B[131, 0, 0, 0, 0, 1, 1, 1, 2, 2, 2, 2] + 0.0358960112501990058 # B[132, 0, 0, 0, 0, 1, 1, 2, 2, 2, 2, 2] + 0.613904373803016767 # B[133, 0, 0, 0, 0, 1, 1, 3, 2, 2, 2, 2] + 0.00183254800152801494 # B[134, 0, 0, 0, 0, 1, 2, 2, 2, 2, 2, 2] + 0.0722024283268215966 # B[135, 0, 0, 0, 0, 1, 2, 3, 2, 2, 2, 2] + 0.0 # B[136, 0, 0, 0, 0, 1, 3, 3, 2, 2, 2, 2] + -0.0365564305694157377 # B[137, 0, 0, 0, 0, 2, 2, 2, 2, 2, 2, 2] + 0.0114527487193957864 # B[138, 0, 0, 0, 0, 2, 2, 3, 2, 2, 2, 2] + 0.0 # B[139, 0, 0, 0, 0, 2, 3, 3, 2, 2, 2, 2] + 0.0 # B[140, 0, 0, 0, 0, 3, 3, 3, 2, 2, 2, 2] + 0.0 # B[141, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0] + +# End of potential \ No newline at end of file diff --git a/examples/mliap/mliap_pytorch_ACE.py b/examples/mliap/mliap_pytorch_ACE.py new file mode 100644 index 0000000000..7c98b90054 --- /dev/null +++ b/examples/mliap/mliap_pytorch_ACE.py @@ -0,0 +1,97 @@ +# Demonstrate how to load a model from the python side. +# This is essentially the same as in.mliap.pytorch.MOF +# except that python is the driving program, and lammps +# is in library mode. +before_loading =\ +"""# Demonstrate MLIAP/PyTorch interface to torch model + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.316 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable ny equal ${nrep} +variable nz equal ${nrep} + +boundary p p p + +lattice bcc $a +region box block 0 ${nx} 0 ${ny} 0 ${nz} +create_box 1 box +create_atoms 1 box + +mass 1 180.88 + +# define potential with LATER mliappy + + +pair_style mliap model mliappy LATER descriptor ace ccs_single_element.yace +pair_coeff * * Ta + +""" +after_loading =\ +""" + +# Setup output + +compute eatom all pe/atom +compute energy all reduce sum c_eatom + +compute satom all stress/atom NULL +compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] +variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) + +thermo_style custom step temp epair c_energy etotal press v_press +thermo 10 +thermo_modify norm yes + +# Set up NVE run +dump 1 all cfg 10 ats.*.cfg mass type xs ys zs +dump_modify 1 element Ta + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 loop geom +fix 1 all nve +run ${nsteps} +""" +import lammps + +lmp = lammps.lammps(cmdargs=['-echo','both']) + +# Before defining the pair style, one must do the following: +import lammps.mliap +lammps.mliap.activate_mliappy(lmp) +# Otherwise, when running lammps in library mode, +# you will get an error: +# "ERROR: Loading MLIAPPY coupling module failure." + +# Setup the simulation and declare an empty model +# by specifying model filename as "LATER" +lmp.commands_string(before_loading) + +# Define the model however you like. In this example +# we load it from disk: +import os +import torch +torch_model = 'ACE_NN_Pytorch.pt' +if not os.path.exists(torch_model): + raise FileNotFoundError(f"Generate {torch_model} first") +model = torch.load(torch_model) + +# Connect the PyTorch model to the mliap pair style. +lammps.mliap.load_model(model) + +# run the simulation with the mliap pair style +lmp.commands_string(after_loading) +lmp.close() +lmp.finalize() diff --git a/src/ML-IAP/mliap_data.cpp b/src/ML-IAP/mliap_data.cpp index bc29ad9004..98bcbc5bd3 100644 --- a/src/ML-IAP/mliap_data.cpp +++ b/src/ML-IAP/mliap_data.cpp @@ -33,7 +33,7 @@ MLIAPData::MLIAPData(LAMMPS *lmp, int gradgradflag_in, int *map_in, class MLIAPM gamma(nullptr), gamma_row_index(nullptr), gamma_col_index(nullptr), egradient(nullptr), numneighs(nullptr), iatoms(nullptr), ielems(nullptr), pair_i(nullptr), jatoms(nullptr), jelems(nullptr), elems(nullptr), rij(nullptr), graddesc(nullptr), model(nullptr), - descriptor(nullptr), list(nullptr), itypes(nullptr), ix(nullptr), cpy_frstngh(nullptr) + descriptor(nullptr), list(nullptr), itypes(nullptr), lmp_firstneigh(nullptr) { gradgradflag = gradgradflag_in; map = map_in; @@ -85,10 +85,9 @@ MLIAPData::~MLIAPData() memory->destroy(pair_i); memory->destroy(ielems); memory->destroy(itypes); - memory->destroy(ix); memory->destroy(numneighs); memory->destroy(jatoms); - memory->destroy(cpy_frstngh); + memory->destroy(lmp_firstneigh); memory->destroy(jelems); memory->destroy(elems); memory->destroy(rij); @@ -186,7 +185,7 @@ void MLIAPData::generate_neighdata(NeighList *list_in, int eflag_in, int vflag_i int jtype = type[j]; const int jelem = map[jtype]; - cpy_frstngh[ii][jj] = firstneigh[i][jj]; + lmp_firstneigh[ii][jj] = firstneigh[i][jj]; if (rsq < descriptor->cutsq[ielem][jelem]) { pair_i[ij] = i; jatoms[ij] = j; @@ -228,7 +227,6 @@ void MLIAPData::grow_neigharrays() memory->grow(iatoms, natomneigh, "MLIAPData:iatoms"); memory->grow(ielems, natomneigh, "MLIAPData:ielems"); memory->grow(itypes, natomneigh, "MLIAPData:itypes"); - memory->grow(ix, natomneigh, 3, "MLIAPData:ix"); memory->grow(numneighs, natomneigh, "MLIAPData:numneighs"); natomneigh_max = natomneigh; } @@ -248,9 +246,6 @@ void MLIAPData::grow_neigharrays() const double xtmp = x[i][0]; const double ytmp = x[i][1]; const double ztmp = x[i][2]; - ix[i][0] = x[i][0]; - ix[i][1] = x[i][1]; - ix[i][2] = x[i][2]; const int itype = type[i]; const int ielem = map[itype]; @@ -275,7 +270,7 @@ void MLIAPData::grow_neigharrays() if (nneigh_max < nneigh) { memory->grow(pair_i, nneigh, "MLIAPData:pair_i"); memory->grow(jatoms, nneigh, "MLIAPData:jatoms"); - memory->grow(cpy_frstngh, natomneigh, nneigh, "MLIAPData:cpy_frstngh"); + memory->grow(lmp_firstneigh, natomneigh, nneigh, "MLIAPData:lmp_firstneigh"); memory->grow(jelems, nneigh, "MLIAPData:jelems"); memory->grow(rij, nneigh, 3, "MLIAPData:rij"); if (gradgradflag == 0) memory->grow(graddesc, nneigh, ndescriptors, 3, "MLIAPData:graddesc"); @@ -304,13 +299,12 @@ double MLIAPData::memory_usage() bytes += (double) natomneigh_max * sizeof(int); // iatoms bytes += (double) natomneigh_max * sizeof(int); // ielems bytes += (double) natomneigh_max * sizeof(int); // itypes - bytes += (double) natomneigh_max * 3 * sizeof(int);// ix bytes += (double) natomneigh_max * sizeof(int); // numneighs bytes += (double) nneigh_max * sizeof(int); // pair_i bytes += (double) nneigh_max * sizeof(int); // jatoms bytes += (double) nneigh_max * sizeof(int); // jelems - bytes += (double) nneigh_max * natomneigh_max * sizeof(int);// cpy_frstngh + bytes += (double) nneigh_max * natomneigh_max * sizeof(int);// lmp_firstneigh bytes += (double) nneigh_max * 3 * sizeof(double); // rij" if (gradgradflag == 0) diff --git a/src/ML-IAP/mliap_data.h b/src/ML-IAP/mliap_data.h index 6dfc0ec9b6..bfc3928e6f 100644 --- a/src/ML-IAP/mliap_data.h +++ b/src/ML-IAP/mliap_data.h @@ -74,8 +74,7 @@ class MLIAPData : protected Pointers { int *jatoms; // index of each neighbor int *jelems; // element of each neighbor int *elems; // element of each atom in or not in the neighborlist - int **cpy_frstngh; // index of each neighbor for external evaluators - double **ix; // neighbor positions for external evaluators + int **lmp_firstneigh; // copy of list->firstneigh for external evaluators double **rij; // distance vector of each neighbor double ***graddesc; // descriptor gradient w.r.t. each neighbor int eflag; // indicates if energy is needed diff --git a/src/ML-IAP/mliap_descriptor_ace.cpp b/src/ML-IAP/mliap_descriptor_ace.cpp index f89b5c2fd6..27d1d59242 100644 --- a/src/ML-IAP/mliap_descriptor_ace.cpp +++ b/src/ML-IAP/mliap_descriptor_ace.cpp @@ -61,26 +61,23 @@ MLIAPDescriptorACE::MLIAPDescriptorACE(LAMMPS *_lmp, char *yacefilename) : Point { acemlimpl = new ACE_ML_impl; - int ntypes = atom->ntypes; allocated_elements = 0; //read in file with CG coefficients or c_tilde coefficients - //auto coeff_file_name = utils::get_potential_file_path(yacefilename); - //char* ctilde_file_name = yacefilename; - //ctilde_file = *ctilde_file_name + //auto ctilde_file = utils::get_potential_file_path(yacefilename); + //acemlimpl -> basis_set = new ACECTildeBasisSet(std::string(1,ctilde_file)); + ctilde_file = yacefilename; delete acemlimpl -> basis_set; - //acemlimpl -> basis_set = new ACECTildeBasisSet(ctilde_file); - //acemlimpl -> basis_set = new ACECTildeBasisSet(&ctilde_file_name); - acemlimpl -> basis_set = new ACECTildeBasisSet("coupling_coefficients.yace"); - //ntypes = acemlimpl -> basis_set->nelements; + acemlimpl -> basis_set = new ACECTildeBasisSet(ctilde_file); + nelements = acemlimpl -> basis_set->nelements; int tot_num = 0; - for (int mu = 0; mu < ntypes; mu++) { + for (int mu = 0; mu < nelements; mu++) { if ( max_num < acemlimpl -> basis_set->total_basis_size_rank1[mu] + acemlimpl ->basis_set->total_basis_size[mu]) { max_num = acemlimpl -> basis_set->total_basis_size_rank1[mu] + acemlimpl ->basis_set->total_basis_size[mu]; } tot_num += acemlimpl -> basis_set->total_basis_size_rank1[mu] + acemlimpl ->basis_set->total_basis_size[mu]; } - ndescriptors = max_num; //n_r1 + n_rp; + ndescriptors = max_num; nelements = acemlimpl -> basis_set ->nelements; memory->destroy(cutsq); @@ -93,11 +90,13 @@ MLIAPDescriptorACE::MLIAPDescriptorACE(LAMMPS *_lmp, char *yacefilename) : Point elements = new char * [nelements]; for (int iielem = 0; iielem < nelements; iielem ++){ elements[iielem] = utils::strdup(acemlimpl->basis_set->elements_name[iielem]); + //char* elemi = const_cast(acemlimpl->basis_set->elements_name[iielem].data()); + //elements[iielem] = elemi; } allocated_elements = 1; } - memory->create(cutsq,ntypes+1,ntypes+1,"mliap/descriptor/ace:cutsq"); + memory->create(cutsq,nelements+1,nelements+1,"mliap/descriptor/ace:cutsq"); float icmax = 0.0; float icuti, icutj; for (int mui = 0; mui < acemlimpl -> basis_set ->nelements; mui++) { @@ -116,7 +115,7 @@ MLIAPDescriptorACE::MLIAPDescriptorACE(LAMMPS *_lmp, char *yacefilename) : Point if (cuti > cutmax) cutmax = cuti; cutsq[mui][mui] = ((2*cuti*cutfac)*(2*cuti*cutfac)); - for (int muj = mui + 1; muj < ntypes; muj++) { + for (int muj = mui + 1; muj < nelements; muj++) { cutj = acemlimpl -> basis_set->radial_functions->cut(mui, muj); cutsq[mui][muj] = cutsq[muj][mui] = ((2*cuti *cutfac)*(2*cutj*cutfac)); } @@ -134,9 +133,6 @@ void MLIAPDescriptorACE::allocate() MLIAPDescriptorACE::~MLIAPDescriptorACE() { delete acemlimpl; - if (allocated) { - memory->destroy(cutsq); - } } /* ---------------------------------------------------------------------- @@ -148,7 +144,6 @@ void MLIAPDescriptorACE::compute_descriptors(class MLIAPData *data) int max_jnum = -1; int nei = 0; int jtmp =0; - int ntypes = atom->ntypes; for (int iitmp = 0; iitmp < data->nlistatoms; iitmp++) { int itmp = data->iatoms[iitmp]; jtmp = data->numneighs[iitmp]; @@ -157,24 +152,20 @@ void MLIAPDescriptorACE::compute_descriptors(class MLIAPData *data) max_jnum = jtmp; } } - delete acemlimpl -> basis_set; - acemlimpl -> basis_set = new ACECTildeBasisSet("coupling_coefficients.yace"); - for (int ii = 0; ii < data->nlistatoms; ii++) { const int i = data->iatoms[ii]; const int ielemx = data->ielems[ii]; const int jnum = data->numneighs[ii]; - int elem_offset = ndescriptors * ielemx; //data->ielems[ii]; delete acemlimpl -> ace; acemlimpl -> ace = new ACECTildeEvaluator(*acemlimpl -> basis_set); acemlimpl -> ace->compute_projections = 1; acemlimpl -> ace->compute_b_grad = 1; - acemlimpl -> ace->element_type_mapping.init(ntypes+1); - for (int ik = 1; ik <= ntypes; ik++) { - for(int mu = 0; mu < ntypes; mu++){ + acemlimpl -> ace->element_type_mapping.init(nelements+1); + for (int ik = 1; ik <= nelements; ik++) { + for(int mu = 0; mu < nelements; mu++){ if (mu != -1) { if (mu == ik - 1) { acemlimpl -> ace->element_type_mapping(ik) = mu; @@ -185,7 +176,7 @@ void MLIAPDescriptorACE::compute_descriptors(class MLIAPData *data) acemlimpl -> ace->resize_neighbours_cache(jnum); - acemlimpl -> ace->compute_atom(ii, atom->x, atom->type, data->numneighs[ii], data->cpy_frstngh[ii]); + acemlimpl -> ace->compute_atom(i, atom->x, atom->type, data->numneighs[ii], data->lmp_firstneigh[ii]); for (int icoeff = 0; icoeff < data->ndescriptors; icoeff++){ data->descriptors[ii][icoeff] = acemlimpl -> ace -> projections(icoeff); } @@ -206,9 +197,7 @@ void MLIAPDescriptorACE::compute_forces(class MLIAPData *data) int max_jnum = -1; int nei = 0; int jtmp =0; - int ntypes = atom->ntypes; for (int iitmp = 0; iitmp < data->nlistatoms; iitmp++) { - //int itmp = ilist[iitmp]; int itmp = data->iatoms[iitmp]; jtmp = data->numneighs[iitmp]; nei = nei + jtmp; @@ -221,13 +210,12 @@ void MLIAPDescriptorACE::compute_forces(class MLIAPData *data) for (int ii = 0; ii < data->nlistatoms; ii++) { const int i = data->iatoms[ii]; const int ielem = data->ielems[ii]; - int elem_offset = max_num * ielem; delete acemlimpl -> ace; acemlimpl -> ace = new ACECTildeEvaluator(*acemlimpl -> basis_set); acemlimpl -> ace->compute_projections = 1; acemlimpl -> ace->compute_b_grad = 1; - acemlimpl -> ace->element_type_mapping.init(ntypes+1); - for (int ik = 1; ik <= ntypes; ik++) { + acemlimpl -> ace->element_type_mapping.init(nelements+1); + for (int ik = 1; ik <= nelements; ik++) { for(int mu = 0; mu < acemlimpl -> basis_set ->nelements; mu++){ if (mu != -1) { if (mu == ik - 1) { @@ -240,7 +228,7 @@ void MLIAPDescriptorACE::compute_forces(class MLIAPData *data) const int jnum = data->numneighs[ii]; acemlimpl -> ace->resize_neighbours_cache(jnum); - acemlimpl -> ace->compute_atom(ii, atom->x, atom->type, data->numneighs[ii], data->cpy_frstngh[ii]); + acemlimpl -> ace->compute_atom(i, atom->x, atom->type, data->numneighs[ii], data->lmp_firstneigh[ii]); int ij0 = ij; int ninside = 0; for (int jj = 0; jj < jnum; jj++) { @@ -249,7 +237,7 @@ void MLIAPDescriptorACE::compute_forces(class MLIAPData *data) } ij = ij0; - const int* const jlist = data->cpy_frstngh[ii]; + const int* const jlist = data->lmp_firstneigh[ii]; double **x = atom->x; const double xtmp = x[i][0]; const double ytmp = x[i][1]; @@ -257,11 +245,17 @@ void MLIAPDescriptorACE::compute_forces(class MLIAPData *data) for (int jj = 0; jj < jnum; jj++) { const int j = jlist[jj]; + for (int idim = 0; idim < 3; idim++){ + fij[idim] = 0.0; + } for (int iicoeff = 0; iicoeff < ndescriptors; iicoeff++) { DOUBLE_TYPE fx_dB = acemlimpl -> ace -> neighbours_dB(iicoeff,jj,0)*data->betas[ii][iicoeff]; DOUBLE_TYPE fy_dB = acemlimpl -> ace -> neighbours_dB(iicoeff,jj,1)*data->betas[ii][iicoeff]; DOUBLE_TYPE fz_dB = acemlimpl -> ace -> neighbours_dB(iicoeff,jj,2)*data->betas[ii][iicoeff]; // add force contribution from each descriptor + fij[0]+=fx_dB; + fij[1]+=fy_dB; + fij[2]+=fz_dB; f[i][0] += fx_dB; f[i][1] += fy_dB; f[i][2] += fz_dB; @@ -287,7 +281,6 @@ void MLIAPDescriptorACE::compute_forces(class MLIAPData *data) void MLIAPDescriptorACE::compute_force_gradients(class MLIAPData *data) { int ij = 0; - int ntypes = atom->ntypes; int max_jnum = -1; int nei = 0; @@ -308,12 +301,9 @@ void MLIAPDescriptorACE::compute_force_gradients(class MLIAPData *data) acemlimpl -> ace = new ACECTildeEvaluator(*acemlimpl -> basis_set); acemlimpl -> ace->compute_projections = 1; acemlimpl -> ace->compute_b_grad = 1; - int n_r1, n_rp = 0; - n_r1 = acemlimpl -> basis_set->total_basis_size_rank1[0]; - n_rp = acemlimpl -> basis_set->total_basis_size[0]; - acemlimpl -> ace->element_type_mapping.init(ntypes+1); - for (int ik = 1; ik <= ntypes; ik++) { + acemlimpl -> ace->element_type_mapping.init(nelements+1); + for (int ik = 1; ik <= nelements; ik++) { for(int mu = 0; mu < acemlimpl -> basis_set ->nelements; mu++){ if (mu != -1) { if (mu == ik - 1) { @@ -326,12 +316,10 @@ void MLIAPDescriptorACE::compute_force_gradients(class MLIAPData *data) const int jnum = data->numneighs[ii]; - const int* const jlist = data->cpy_frstngh[ii]; + const int* const jlist = data->lmp_firstneigh[ii]; acemlimpl -> ace->resize_neighbours_cache(jnum); - acemlimpl -> ace->compute_atom(ii, atom->x, atom->type, data->numneighs[ii], data->cpy_frstngh[ii]); + acemlimpl -> ace->compute_atom(i, atom->x, atom->type, data->numneighs[ii], data->lmp_firstneigh[ii]); for (int jj = 0; jj < jnum; jj++) { - const int jt = data->jatoms[ij]; - const int jtt = data->jatoms[jj]; const int j = jlist[jj]; for (int inz = 0; inz < data->gamma_nnz; inz++) { const int l = data->gamma_row_index[ii][inz]; @@ -362,7 +350,6 @@ void MLIAPDescriptorACE::compute_descriptor_gradients(class MLIAPData *data) int max_jnum = -1; int nei = 0; int jtmp =0; - int ntypes = atom->ntypes; for (int iitmp = 0; iitmp < data->nlistatoms; iitmp++) { int itmp = data->iatoms[iitmp]; jtmp = data->numneighs[iitmp]; @@ -374,18 +361,13 @@ void MLIAPDescriptorACE::compute_descriptor_gradients(class MLIAPData *data) for (int ii = 0; ii < data->nlistatoms; ii++) { const int i = data->iatoms[ii]; const int ielem = data->ielems[ii]; - int elem_offset = max_num * ielem; - // ensure rij, inside, wj, and rcutij are of size jnum delete acemlimpl -> ace; acemlimpl -> ace = new ACECTildeEvaluator(*acemlimpl -> basis_set); acemlimpl -> ace->compute_projections = 1; acemlimpl -> ace->compute_b_grad = 1; - int n_r1, n_rp = 0; - n_r1 = acemlimpl -> basis_set->total_basis_size_rank1[0]; - n_rp = acemlimpl -> basis_set->total_basis_size[0]; - acemlimpl -> ace->element_type_mapping.init(ntypes+1); - for (int ik = 1; ik <= ntypes; ik++) { + acemlimpl -> ace->element_type_mapping.init(nelements+1); + for (int ik = 1; ik <= nelements; ik++) { for(int mu = 0; mu < acemlimpl -> basis_set ->nelements; mu++){ if (mu != -1) { if (mu == ik - 1) { @@ -395,10 +377,10 @@ void MLIAPDescriptorACE::compute_descriptor_gradients(class MLIAPData *data) } } - const int* const jlist = data->cpy_frstngh[ii]; + const int* const jlist = data->lmp_firstneigh[ii]; const int jnum = data->numneighs[ii]; acemlimpl -> ace->resize_neighbours_cache(jnum); - acemlimpl -> ace->compute_atom(i, atom->x, atom->type, data->numneighs[ii], data->cpy_frstngh[ii]); + acemlimpl -> ace->compute_atom(i, atom->x, atom->type, data->numneighs[ii], data->lmp_firstneigh[ii]); int ij0 = ij; int ninside = 0; for (int jj = 0; jj < jnum; jj++) { diff --git a/src/ML-IAP/mliap_descriptor_ace.h b/src/ML-IAP/mliap_descriptor_ace.h index 435746becf..9b6ab4d14d 100644 --- a/src/ML-IAP/mliap_descriptor_ace.h +++ b/src/ML-IAP/mliap_descriptor_ace.h @@ -34,7 +34,7 @@ class MLIAPDescriptorACE : public MLIAPDescriptor { int max_num=0; //char* ctilde_file_name = nullptr; //char* ctilde_file ="coupling_coefficients.yace"; - //char *const ctilde_file = nullptr; + char* ctilde_file; protected: virtual void allocate();