ALCHEMI Toolkit is a developer toolkit for accelerating training and inference for AI in chemistry and material science.

This repository contains LAMMPS MD simulations investigating the glass formation and tensile mechanical properties of cyano-functionalized ZIF-4. The work employs a newly developed machine-learned …

Official repository for kALDo examples

北京航空航天大学(北航)课程作业资料共享计划

Graph deep learning library for materials

Data repository for the paper "How Accurate Are DFT Forces? Unexpectedly Large Uncertainties in Molecular Datasets"

Repository holding all the files required for PLUMED online tutorial.

Python codes for simulating and computing fracture paths in sheets draped on curved surfaces

Uncertainty quantification (UQ) for Machine-Learning Interatomic Potentials (MLIPs)

Scripts, codes, and initial structures required to reproduce the phase diagram of monolayer nanoconfined water.

Systematic investigation of 11 exotic math frameworks (Lie groups, tropical algebra, p-adic numbers, etc.) applied to deep learning, with dual JAX and PyTorch implementations

Benchmark CPUs and GPUs by running molecular dynamics simulations in LAMMPS

apply Piola-Kirchhoff stress in molecular statics simulations

Required LAMMPS and MATLAB files for several molecular dynamics simulations.

A molecular dynamics tutorial for new researchers in the area of nanomechanics.

Allegro-pol extends the Allegro architecture to model the electric response of materials

A vectorised implementation of the Debye Scattering Equation on CPU and GPU

Torch-native, batchable, atomistic simulations.

Multiphysics Object Oriented Simulation Environment