Alternatives and similar repositories for mess

Users that are interested in mess are comparing it to the libraries listed below

• ACEsuit / mace-jax
  Equivariant machine learning interatomic potentials in JAX.
  ☆74Updated 3 months ago
• hatemhelal / mess
  MESS: Modern Electronic Structure Simulations
  ☆32Updated this week
• metatensor / featomic
  Computing representations for atomistic machine learning
  ☆72Updated this week
• microsoft / oneqmc
  Pretrained model for molecular wavefunctions
  ☆35Updated last week
• nec-research / alebrew
  Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".
  ☆20Updated 9 months ago
• mariogeiger / allegro-jax
  ☆22Updated 2 months ago
• imagdau / Tutorials
  Collection of Tutorials on Machine Learning Interatomic Potentials
  ☆19Updated last year
• mir-group / pair_nequip
  Deprecated - see `pair_nequip_allegro`
  ☆44Updated 3 months ago
• sail-sg / jrystal
  A JAX-based Differentiable Density Functional Theory Framework for Materials
  ☆30Updated last week
• PASSIONLab / OpenEquivariance
  OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.
  ☆80Updated 2 weeks ago
• mariogeiger / nequip-jax
  ☆23Updated last year
• Luthaf / vesin
  Compute neighbor lists for atomistic systems
  ☆57Updated this week
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆47Updated 10 months ago
• metatensor / metatrain
  Training and evaluating machine learning models for atomistic systems.
  ☆36Updated this week
• XanaduAI / GradDFT
  GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…
  ☆103Updated last year
• tummfm / chemtrain
  Training Neural Network potentials through customizable routines in JAX.
  ☆41Updated this week
• tummfm / difftre
  Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting
  ☆32Updated last year
• ChengUCB / les
  ☆23Updated last month
• libAtoms / workflow
  python workflow toolkit
  ☆40Updated 2 weeks ago
• lab-cosmo / jax-pme
  Particle-mesh based calculations of long-range interactions in JAX
  ☆17Updated 5 months ago
• metatensor / metatomic
  Atomistic machine learning models you can use everywhere for everything
  ☆17Updated last week
• SparkyTruck / deepmd-jax
  A lightweight DeepPotentialMD with JAX backend, and more than that! Built for both performance and flexibility in pure Python.
  ☆31Updated 3 months ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆39Updated 2 months ago
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆35Updated last month
• fishjojo / pyscfad
  PySCF with auto-differentiation
  ☆83Updated 3 weeks ago
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆53Updated last week
• pfnet-research / torch-dftd
  pytorch implementation of dftd2 & dftd3 (not actively maintained)
  ☆81Updated 8 months ago
• theochem / grid
  Python library for numerical integration, interpolation, and differentiation on (molecular) grids.
  ☆68Updated 2 weeks ago
• qiqb-osaka / mace-osaka24
  MACE_Osaka24 models
  ☆16Updated 7 months ago
• jla-gardner / load-atoms
  ⚛ download and manipulate atomistic datasets
  ☆46Updated 7 months ago