Software

Colabfit

The ColabFit project aims to create a framework to facilitate the training and use of machine learning (ML) models in materials science and chemistry including interatomic potentials. This includes an online exchange for datasets used to train ML models and a portable format for deploying ML models to simulation platforms using the OpenKIM system.

Research software

FReSCo

FReSCo
Fast Reciprocal Space Correlator

KLIFF-Torch

KLIFF-Torch
PyTorch extension of the KLIFF interatomic model fitting package

libdescriptor
High performance descriptor library with Enzyme AD

basin error

basinerror
Accurate identification of basins of attraction

sweetsourcod

sweetsourcod
The sweet source-coding library (for entropy estimation)

pele

pele
Python Energy Landscape Explorer

mc-pele

mcpele
Monte Carlo library for pele

sweetsourcod

nested sampling
Parallel Nested Sampling implementation

PyCG_DESCENT

PyCG_DESCENT
Python wrapper for the Hager and Zang CG_DESCENT algorithm

sens

sens
Superposition Enhanced Nested Sampling