Alternatives and similar repositories for ML-DFT

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

• nec-research / alebrew
  Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".
  ☆21Updated 11 months ago
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆48Updated last year
• kyonofx / scdp
  [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"
  ☆36Updated 10 months ago
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆84Updated 2 years ago
• imagdau / aseMolec
  ☆30Updated 3 weeks ago
• ChengUCB / les
  ☆27Updated last month
• sudarshanv01 / coeffnet
  Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.
  ☆11Updated last year
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆59Updated 2 months ago
• imagdau / Tutorials
  Collection of Tutorials on Machine Learning Interatomic Potentials
  ☆23Updated last year
• MPA2suite / autoWTE
  Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons
  ☆16Updated 11 months ago
• hspark1212 / DAC-SIM
  A molecular simulation package integrating MLFFs in MOFs for DAC
  ☆37Updated last week
• lanl / ALF
  A framework for performing active learning for training machine-learned interatomic potentials.
  ☆39Updated last month
• learningmatter-mit / alchemical-mlip
  Alchemical machine learning interatomic potentials
  ☆32Updated 11 months ago
• ASK-Berkeley / MLFF-distill
  [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …
  ☆20Updated 6 months ago
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆48Updated 2 years ago
• sparks-baird / matbench-genmetrics
  Generative materials benchmarking metrics, inspired by guacamol and CDVAE.
  ☆40Updated last year
• WMD-group / ElementEmbeddings
  Python package to interact with high-dimensional representations of the chemical elements
  ☆46Updated this week
• hspark1212 / chemeleon
  A text-guided diffusion model for crystal structure generation
  ☆64Updated 4 months ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆40Updated 2 weeks ago
• ML-Materials-Standards / ml-materials-checklist
  ☆34Updated last year
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆79Updated 3 years ago
• metatensor / featomic
  Computing representations for atomistic machine learning
  ☆74Updated 2 weeks ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆54Updated last month
• TRI-AMDD / htp_md
  Shared repo for trajectory analysis and infrastructure development
  ☆22Updated last year
• zhangylch / FIREANN
  add the influence of external field to REANN model
  ☆25Updated last year
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆50Updated 3 weeks ago
• Shen-Group / E2GNN
  ☆20Updated 11 months ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆53Updated 3 years ago
• BingqingCheng / cace
  ☆101Updated last week
• learningmatter-mit / liflow
  Flow matching for accelerated simulation of atomic transport
  ☆21Updated last week