Alternatives and similar repositories for ML-DFT

Users that are interested in ML-DFT are comparing it to the libraries listed below

• kyonofx / scdp
  [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"
  ☆38Updated last year
• nec-research / alebrew
  Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".
  ☆21Updated last year
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆50Updated last year
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆63Updated last month
• imagdau / aseMolec
  ☆32Updated 3 months ago
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆86Updated 2 years ago
• ChengUCB / les
  ☆39Updated 3 weeks ago
• learningmatter-mit / alchemical-mlip
  Alchemical machine learning interatomic potentials
  ☆32Updated last year
• sparks-baird / matbench-genmetrics
  Generative materials benchmarking metrics, inspired by guacamol and CDVAE.
  ☆41Updated last year
• sudarshanv01 / coeffnet
  Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.
  ☆12Updated last year
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆40Updated 3 weeks ago
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆55Updated this week
• mir-group / pair_nequip
  Deprecated - see `pair_nequip_allegro`
  ☆44Updated 8 months ago
• danieleongari / EQeq
  Charge equilibration method for crystal structures
  ☆15Updated 3 years ago
• lanl / ALF
  A framework for performing active learning for training machine-learned interatomic potentials.
  ☆39Updated 2 months ago
• hspark1212 / DAC-SIM
  A molecular simulation package integrating MLFFs in MOFs for DAC
  ☆41Updated 2 months ago
• MPA2suite / autoWTE
  Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons
  ☆16Updated last year
• hspark1212 / chemeleon
  A text-guided diffusion model for crystal structure generation
  ☆71Updated 7 months ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆53Updated 3 years ago
• metatensor / featomic
  Computing representations for atomistic machine learning
  ☆74Updated last month
• learningmatter-mit / surface-sampling
  MCMC-based algorithm for sampling surface reconstructions
  ☆38Updated 3 months ago
• imagdau / Tutorials
  Collection of Tutorials on Machine Learning Interatomic Potentials
  ☆23Updated last year
• hspark1212 / MOFreinforce
  A Reinforcement Framework for Inverse Design of MOFs
  ☆34Updated last year
• mir-group / allegro-pol
  ☆28Updated 6 months ago
• TRI-AMDD / htp_md
  Shared repo for trajectory analysis and infrastructure development
  ☆23Updated last year
• dogusariturk / PhaseForge
  PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…
  ☆55Updated 2 months ago
• ASK-Berkeley / MLFF-distill
  [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …
  ☆21Updated 8 months ago
• WMD-group / ElementEmbeddings
  Python package to interact with high-dimensional representations of the chemical elements
  ☆46Updated 2 weeks ago
• davkovacs / BOTNet-datasets
  This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.
  ☆19Updated 3 years ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated last year