machine-learning-force-field

There are 8 repositories under machine-learning-force-field topic.

microsoft/mattersim
MatterSim: A deep learning atomistic model across elements, temperatures and pressures.
Language:Jupyter Notebook456 12 3358
materialsvirtuallab/maml
Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
Language:Jupyter Notebook428 19 7189
zmyybc/AlphaNet
A Local Frame-based Atomistic Potential
Language:Python111 1 022
rk-lindsey/chimes_calculator
Tools to interface ChIMES with various external codes.
Language:C++22 5 928
tysours/DPTools
CLI toolkit for training and applying DeePMD models
Language:Python10 1 03
rk-lindsey/chimes_lsq
Tools to develop ChIMES parameter sets
Language:DIGITAL Command Language2 2 123
usnistgov/chipsff
Evaluation of universal machine learning force-fields https://doi.org/10.1021/acsmaterialslett.5c00093
Language:Python2 0 24
rk-lindsey/al_driver
AI-driven framework for automated ChIMES model development
Language:Python1 3 018