Alternatives and similar repositories for ML-DFT:

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

• imagdau / aseMolec
  ☆25Updated last year
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆46Updated 7 months ago
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆39Updated last week
• learningmatter-mit / alchemical-mlip
  Alchemical machine learning interatomic potentials
  ☆15Updated 5 months ago
• nec-research / alebrew
  Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".
  ☆20Updated 6 months ago
• MPA2suite / autoWTE
  Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons
  ☆16Updated 6 months ago
• RaymondZhurm / WyCryst
  Wyckoff Inorganic Crystal Generator Framework
  ☆21Updated last month
• BlauGroup / HiPRGen
  ☆25Updated 6 months ago
• kyonofx / scdp
  [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"
  ☆33Updated 4 months ago
• sparks-baird / matbench-genmetrics
  Generative materials benchmarking metrics, inspired by guacamol and CDVAE.
  ☆36Updated 11 months ago
• Minoru938 / CSPML
  Original implementation of CSPML
  ☆24Updated 4 months ago
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆75Updated 2 years ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆36Updated last week
• hspark1212 / DAC-SIM
  A molecular simulation package integrating MLFFs in MOFs for DAC
  ☆24Updated 3 weeks ago
• tummfm / difftre
  Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting
  ☆31Updated last year
• imagdau / Tutorials
  Collection of Tutorials on Machine Learning Interatomic Potentials
  ☆18Updated 9 months ago
• TRI-AMDD / htp_md
  Shared repo for trajectory analysis and infrastructure development
  ☆19Updated last year
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆55Updated 11 months ago
• deepmodeling / deepmd-gnn
  DeePMD-kit plugin for various graph neural network models
  ☆43Updated last week
• mir-group / pair_nequip
  Deprecated - see `pair_nequip_allegro`
  ☆43Updated last week
• ChengUCB / les
  ☆13Updated this week
• hyllios / CGAT
  Crystal graph attention neural networks for materials prediction
  ☆27Updated last year
• zhangylch / FIREANN
  add the influence of external field to REANN model
  ☆23Updated 7 months ago
• atomicarchitects / phonax
  ☆21Updated last year
• zmyybc / AlphaNet
  A Local Frame-based Atomistic Potential
  ☆23Updated this week
• nityasagarjena / PaiNN-model
  This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials
  ☆18Updated 2 years ago
• atomisticnet / MLP-beginners-guide
  Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)
  ☆28Updated 4 years ago
• davkovacs / BOTNet-datasets
  This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.
  ☆18Updated 2 years ago
• libAtoms / workflow
  python workflow toolkit
  ☆38Updated 2 months ago
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆47Updated this week