JoshRackers / equivariant_electron_density

Related projects: ⓘ

• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆65Updated 2 years ago
• mir-group / pair_allegro
  LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support
  ☆34Updated 3 weeks ago
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆56Updated last year
• uiocompcat / tmqm
  tmQM dataset files
  ☆46Updated last month
• isayevlab / AIMNet2
  ☆79Updated last week
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆29Updated 3 months ago
• tummfm / difftre
  Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting
  ☆29Updated 6 months ago
• davkovacs / BOTNet-datasets
  This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.
  ☆17Updated 2 years ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆60Updated this week
• tummfm / jax-dimenet
  Jax / Haiku implementation of DimeNet++.
  ☆16Updated 2 years ago
• sparks-baird / matbench-genmetrics
  Generative materials benchmarking metrics, inspired by guacamol and CDVAE.
  ☆34Updated 3 months ago
• Luthaf / rascaline
  Computing representations for atomistic machine learning
  ☆44Updated this week
• luigibonati / deep-learning-slow-modes
  Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"
  ☆19Updated 3 months ago
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆91Updated 3 weeks ago
• jiaor17 / DiffCSP-PP
  [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"
  ☆23Updated this week
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆42Updated 2 years ago
• 20171130 / Equivariant-NN-Zoo
  A library for building equivariant neural networks and a zoo of implementations & examples.
  ☆31Updated 2 years ago
• snurr-group / mofid
  A system for rapid identification and analysis of metal-organic frameworks
  ☆41Updated 3 weeks ago
• LLNL / graphite
  A repository for implementing graph network models based on atomic structures.
  ☆57Updated last month
• TUM-DAML / gemnet_tf
  GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆23Updated last year
• BingqingCheng / cace
  ☆39Updated 3 weeks ago
• atomistic-machine-learning / schnetpack-gschnet
  G-SchNet extension for SchNetPack
  ☆45Updated 2 weeks ago
• lantunes / CrystaLLM
  A Large Language Model of the CIF format for Crystal Structure Generation
  ☆48Updated last week
• qcscine / chemoton
  ☆38Updated 3 weeks ago
• imagdau / aseMolec
  ☆17Updated 5 months ago
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆42Updated 9 months ago
• zachglick / AP-Net
  AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials
  ☆14Updated 4 years ago
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆53Updated 4 months ago
• arthurkosmala / EwaldMP
  Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)
  ☆41Updated last year
• mir-group / pair_nequip
  ☆41Updated 3 months ago