ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Added Axel's suggestions for char* to string, updated potential files

Browse Source
This commit is contained in:
James Chapman
2021-01-19 12:55:03 -08:00
parent 61c177ee63
commit 9da847e4c0
11 changed files with 6018 additions and 6376 deletions
Download Patch File Download Diff File Expand all files Collapse all files

2
potentials/Al_Batra_2019.agni
View File

@ -1,10 +1,10 @@
# DATE: 2020-11-12 CONTRIBUTOR: James Chapman, email chapman37@llnl.gov
# Huan Tran, Rohit Batra, James Chapman, Chiho Kim, Anand Chandrasekaran, and Rampi Ramprasad, Iterative-Learning Strategy for the Development of Application-Specific Atomistic Force Fields, J. Phys. Chem. C., 123, 34, 20715-20722 (2019)
n_elements 1
element Al
interaction Al
generation 2
neta 32
eta +1.00000000E+00 +1.22580645E+00 +1.45161290E+00 +1.67741935E+00 +1.90322581E+00 +2.12903226E+00 +2.35483871E+00 +2.58064516E+00 +2.80645161E+00 +3.03225806E+00 +3.25806452E+00 +3.48387097E+00 +3.70967742E+00 +3.93548387E+00 +4.16129032E+00 +4.38709677E+00 +4.61290323E+00 +4.83870968E+00 +5.06451613E+00 +5.29032258E+00 +5.51612903E+00 +5.74193548E+00 +5.96774194E+00 +6.19354839E+00 +6.41935484E+00 +6.64516129E+00 +6.87096774E+00 +7.09677419E+00 +7.32258065E+00 +7.54838710E+00 +7.77419355E+00 +8.00000000E+00
gwidth 0.3
Rc 8.0

6015
potentials/Al_jpc.agni
View File

File diff suppressed because it is too large Load Diff

2
potentials/Cu_Huan_2019_fp1.agni
View File

@ -1,10 +1,10 @@
# DATE: 2020-11-12 CONTRIBUTOR: James Chapman, email chapman37@llnl.gov
# Huan Tran, Rohit Batra, James Chapman, Chiho Kim, Anand Chandrasekaran, and Rampi Ramprasad, Iterative-Learning Strategy for the Development of Application-Specific Atomistic Force Fields, J. Phys. Chem. C., 123, 34, 20715-20722 (2019)
n_elements 1
element Cu
interaction Cu
generation 1
neta 32
eta +1.56250000E-02 +1.78683272E-02 +2.04337354E-02 +2.33674669E-02 +2.67224028E-02 +3.05590168E-02 +3.49464646E-02 +3.99638313E-02 +4.57015560E-02 +5.22630628E-02 +5.97666243E-02 +6.83474943E-02 +7.81603450E-02 +8.93820555E-02 +1.02214900E-01 +1.16890194E-01 +1.33672462E-01 +1.52864211E-01 +1.74811375E-01 +1.99909558E-01 +2.28611161E-01 +2.61433537E-01 +2.98968319E-01 +3.41892079E-01 +3.90978530E-01 +4.47112467E-01 +5.11305718E-01 +5.84715383E-01 +6.68664689E-01 +7.64666844E-01 +8.74452311E-01 +1.00000000E+00
Rc 8.0
n_train 1650

2
potentials/Cu_Huan_2019_fp2.agni
View File

@ -1,10 +1,10 @@
# DATE: 2020-11-12 CONTRIBUTOR: James Chapman, email chapman37@llnl.gov
# Huan Tran, Rohit Batra, James Chapman, Chiho Kim, Anand Chandrasekaran, and Rampi Ramprasad, Iterative-Learning Strategy for the Development of Application-Specific Atomistic Force Fields, J. Phys. Chem. C., 123, 34, 20715-20722 (2019)
n_elements 1
element Cu
interaction Cu
generation 2
neta 32
eta +1.00000000E+00 +1.22580645E+00 +1.45161290E+00 +1.67741935E+00 +1.90322581E+00 +2.12903226E+00 +2.35483871E+00 +2.58064516E+00 +2.80645161E+00 +3.03225806E+00 +3.25806452E+00 +3.48387097E+00 +3.70967742E+00 +3.93548387E+00 +4.16129032E+00 +4.38709677E+00 +4.61290323E+00 +4.83870968E+00 +5.06451613E+00 +5.29032258E+00 +5.51612903E+00 +5.74193548E+00 +5.96774194E+00 +6.19354839E+00 +6.41935484E+00 +6.64516129E+00 +6.87096774E+00 +7.09677419E+00 +7.32258065E+00 +7.54838710E+00 +7.77419355E+00 +8.00000000E+00
gwidth 0.3
Rc 8.0

2
potentials/Pt_Chapman_2020.agni
View File

@ -1,10 +1,10 @@
# DATE: 2020-11-12 CONTRIBUTOR: James Chapman, email chapman37@llnl.gov
# James Chapman and Rampi Ramprasad, Multiscale Modeling of Defect Phenomena in Platinum Using Machine Learning of Force Fields, JOM, (2020)
n_elements 1
element Pt
interaction Pt
generation 1
neta 8
eta +1.00000000E+00 +5.33741212E-01 +2.84879681E-01 +1.52052026E-01 +8.11564326E-02 +4.33165327E-02 +2.31198186E-02 +1.23400000E-02
Rc 8.0
n_train 4500