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I did NOT author this commit, I am only pushing it because for some reason, Github does not permit Aidan to do so Co-authored-by: Aidan Thompson <athomps@sandia.gov>
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This directory contains a variety of tests for the ML-SNAP package. These include:
in.snap.Ta06A # SNAP linear Ta potential in.snap.W.2940 # SNAP linear W potential in.snap.hybrid.WSNAP.HePair # Hybrid overlay pair style for linear SNAP W potential and twobody tables for He-He and W-He in.snap.WBe.PRB2019 # SNAP linear W/Be potential in.snap.InP.JCPA2020 # SNAP linear InP potential using chem keyword (explicit multi-element) in.snap.Mo_Chen # SNAP linear Mo potential in.snap.compute # SNAP compute for training a linear model in.snap.compute.quadratic # SNAP compute for training a quadratic model in.snap.scale.Ni_Zuo_JCPA2020 # SNAP linear Ni potential with thermodynamic integration (fix adapt scale) in.C_SNAP # SNAP carbon potential
compute_snap_dgrad.py # SNAP compute with dgradflag (dBi/dRj) for training a non-linear model
in.snap.grid # SNAP descriptors on a grid in.snap.grid.triclinic # SNAP descriptors on a grid, triclinic in.gaussian.grid # Gaussian descriptors on a grid