published Published 3 months ago
Polyatomic Complexes: A Software Framework for Topologically Accurate Representations of Molecules
Python
@rahulkhorana
published Published 6 months ago
AniSOAP: Machine Learning Representations for Coarse-grained and Non-spherical Systems
Python Jupyter Notebook Rust
@rosecers
@GavinHuttley
published Published almost 2 years ago
calorine: A Python package for constructing and sampling neuroevolution potential models
Python C++ Jupyter Notebook
@elindgren
published Published over 2 years ago
Molearn: a Python package streamlining the design of generative models of biomolecular dynamics
Python
@degiacom
published Published over 2 years ago
GMP-Featurizer: A parallelized Python package for efficiently computing the Gaussian Multipole features of atomic systems
Python C++ C
@RayLei-TRI
@ajmedford
published Published about 5 years ago
nap: A molecular dynamics package with parameter-optimization programs for classical and machine-learning potentials
M4 Python Fortran
@ryokbys
published Published over 5 years ago
HOOMD-TF: GPU-Accelerated, Online Machine Learning in the HOOMD-blue Molecular Dynamics Engine
C++ Cuda Python
@RainierBarrett
published Published over 6 years ago
@haptork
