mlff

MatterSim: A deep learning atomistic model across elements, temperatures and pressures.

GAIA automates the generation of reactive MLIP datasets for atomistic simulations.

Evaluation of universal machine learning force-fields https://doi.org/10.1021/acsmaterialslett.5c00093

Python package designed to run atomistic Monte Carlo simulations.

Interface materials design toolkit

Model zoo and experimental features of machine learning interatomic potentials.

Information of foundation ML for chemistry and drug discovery - Let's develop, train, optimize, and deploy models at scale

Optimize and deploy ALCHEMI models on NVIDIA NIM model serving platform

A update QM9 benchmark, update form the recent articles

Open machine-learning force field (MLFF) training datasets for pristine, defect-engineered, doped, and interfacial HOPG systems generated from first-principles Density Functional Theory (DFT) calculations.

End-to-end digital twin of a multi-lane free-flow tolling gantry: roadside sensing, cabinet, fusion, rating, acceptance. Synthetic data.

Green-Kubo lattice thermal conductivity from a VASP MLFF ML_HEAT heat-flux trajectory

Development of machine learning force field for Dialanine