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8 search results found

Tensormol ⭐ 190

Tensorflow + Molecules = TensorMol

CREST - A program for the automated exploration of low-energy molecular chemical space.

Autoforce ⭐ 23

Sparse Gaussian Process Potentials

Unified Free Energy Dynamics (UFED) simulations with OpenMM

Using supervised machine learning to build collective variables for accelerated sampling

Fast estimation of ion-pairing for screening electrolytes

Metadynminer.py ⭐ 8

Python package for efficient analysis of HILLS files generated by Plumed metadynamics simulations. Inspired by the Metadynminer package for R.

Useful Collective Variables for OpenMM

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