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machine-learning-force-field

Here are 5 public repositories matching this topic...

materialsvirtuallab / maml

Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.

machine-learning deep-learning materials-science spectroscopy machine-learning-force-field materials-discovery

Updated Oct 30, 2024
Jupyter Notebook

chimes_calculator

rk-lindsey / chimes_calculator

Tools to interface ChIMES with various external codes.

computational-chemistry molecular-simulation chimes machine-learning-force-field

Updated Aug 14, 2024
C++

tysours / DPTools

CLI toolkit for training and applying DeePMD models

python molecular-dynamics machine-learning-force-field

Updated Jun 5, 2023
Python

rk-lindsey / chimes_lsq

Tools to develop ChIMES parameter sets

computational-chemistry molecular-simulation machine-learning-force-field

Updated Feb 29, 2024
DIGITAL Command Language

rk-lindsey / al_driver

AI-driven framework for automated ChIMES model development

molecular-simulations chimes machine-learning-force-field computtional-chemistry

Updated Nov 16, 2022
Python

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