The MOF website for property prediction and community engagement.

Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.

NequIP is a code for building E(3)-equivariant interatomic potentials

Semiempirical Extended Tight-Binding Program Package

automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs

A Python library to apply the Marginal Standard Error Rule (MSER) for transient regime detection and truncation on Grand Canonical Monte Carlo adsorption simulations.

MDAnalysis is a Python library to analyze molecular dynamics simulations.

Classical molecular simulation code

Example tools for modeling adsorption processes using the API tools from http://adsorption.nist.gov

Mirror of the NIST ISODB API (https://adsorption.nist.gov/isodb)