Alternatives and similar repositories for alebrew

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

• imagdau / aseMolec
  ☆26Updated 2 weeks ago
• imagdau / Tutorials
  Collection of Tutorials on Machine Learning Interatomic Potentials
  ☆19Updated 11 months ago
• libAtoms / workflow
  python workflow toolkit
  ☆40Updated 4 months ago
• ChengUCB / les
  ☆21Updated this week
• Ramprasad-Group / ML-DFT
  Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.
  ☆20Updated 9 months ago
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆45Updated last week
• MPA2suite / autoWTE
  Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons
  ☆16Updated 7 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.
  ☆18Updated 2 years ago
• argonne-lcf / active-learning-md
  Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…
  ☆27Updated 3 years ago
• qiqb-osaka / mace-osaka24
  MACE_Osaka24 models
  ☆15Updated 6 months ago
• mir-group / nequip-input-files
  Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivarian…
  ☆13Updated 3 years ago
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆47Updated 9 months ago
• atomind-ai / mlip-arena
  Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…
  ☆58Updated last week
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆39Updated 9 months ago
• mariogeiger / nequip-jax
  ☆23Updated last year
• tummfm / difftre
  Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting
  ☆31Updated last year
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆38Updated 3 weeks ago
• jla-gardner / augment-atoms
  dataset augmentation for atomistic machine learning
  ☆17Updated 2 weeks ago
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆51Updated 3 weeks ago
• mir-group / pair_nequip
  Deprecated - see `pair_nequip_allegro`
  ☆44Updated 2 months ago
• atomicarchitects / phonax
  ☆21Updated last year
• kyonofx / scdp
  [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"
  ☆35Updated 6 months ago
• zhangylch / FIREANN
  add the influence of external field to REANN model
  ☆24Updated 9 months ago
• tummfm / chemtrain
  Training Neural Network potentials through customizable routines in JAX.
  ☆35Updated last week
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆27Updated last year
• sudarshanv01 / coeffnet
  Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.
  ☆10Updated last year
• learningmatter-mit / alchemical-mlip
  Alchemical machine learning interatomic potentials
  ☆29Updated 7 months ago
• zincware / rdkit2ase
  Create atomistic structures with ASE, rdkit and packmol
  ☆12Updated this week
• Luthaf / vesin
  Compute neighbor lists for atomistic systems
  ☆53Updated last week
• BingqingCheng / ab-initio-thermodynamics-of-water
  “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…
  ☆27Updated 5 years ago