Learning Matter @ MIT

NeuralForceField

Neural Network Force Field based on PyTorch

geom

GEOM: Energy-annotated molecular conformations

peptimizer

Peptide optimization with Machine Learning

PatentChem

Downloads USPTO patents and finds molecules related to keyword queries

Atomistic-Adversarial-Attacks

Code for performing adversarial attacks on atomistic systems using NN potentials

GenZProt

uvvisml

Predict optical properties of molecules with machine learning.

GLAMOUR

Graph Learning over Macromolecule Representations

surface-sampling

MCMC-based algorithm for sampling surface reconstructions

Chem-prop-pred

Repository for predicting conductivities through Arrhenius parameters for polymer electrolytes.

alchemical-mlip

Alchemical machine learning interatomic potentials

Segal

VOID

Library to dock molecules in crystal structures, including nanoporous materials

Zeolite-Graph-Similarity

Code for the article "Graph similarity drives zeolite diffusionless transformations and intergrowth"

atom_by_atom

Atom-by-atom design of metal oxide catalysts for the oxygen evolution reaction with Machine Learning

azo_barriers

Repository for computing the thermal barriers of azobenzene derivatives

ChemArr

Chemprop model incorporating the Arrhenius equation at the output to add physics to predictions

Zeolite-Phase-Competition

Code for: Ab initio control of zeolite phase competition and intergrowth using high-throughput simulations

Perovskite-Ordering-Descriptors

Repo for our paper "Data-Driven Physics-Informed Descriptors of Cation Ordering in Multicomponent Perovskite Oxides"

PerovskiteOrderingGCNNs

Repo for our paper "Learning Orderings in Crystalline Materials with Symmetry-Aware Graph Neural Networks"

PerovskiteOrderingGCNNs_cgcnn

Supplementary repo for our paper "Learning Orderings in Crystalline Materials with Symmetry-Aware Graph Neural Networks"

UQ_singleNN

Code for performing adversarial attacks on atomistic systems using NN potentials

geodesic-interpolation-cv

Geodesic interpolation for collective variables

Tutorial_ActivationFreeEnergy

Tutorial accompanying: Dietschreit, J. C. B. et al., J. Chem. Phys, 2022, "From Free-Energy Profiles to Activation Free Energies"

per-site_cgcnn

Crystal graph convolutional neural networks for predicting material properties.

per-site_painn

Fork of PaiNN for PerovskiteOrderingGCNNs

PerovskiteOrderingGCNNs_alignn

Atomistic Line Graph Neural Network

PerovskiteOrderingGCNNs_e3nn

Supplementary repo for our paper "Learning Orderings in Crystalline Materials with Symmetry-Aware Graph Neural Networks"

PerovskiteOrderingGCNNs_painn

Supplementary repo for our paper "Learning Orderings in Crystalline Materials with Symmetry-Aware Graph Neural Networks"

SingleAtom-LocalEnv

Active learning accelerated exploration of the single atom local environments in multimetallic systems for oxygen electrocatalysis