Alternatives and similar repositories for Crystalyze

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

• metatensor / metatrain
  Training and evaluating machine learning models for atomistic systems.
  ☆43Updated this week
• sudarshanv01 / coeffnet
  Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.
  ☆11Updated last year
• lab-cosmo / atomistic-cookbook
  A collection of simulation recipes for the atomic-scale modeling of materials and molecules
  ☆30Updated this week
• ulissigroup / wherewulff
  WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
  ☆32Updated last year
• THGLab / MLHessian-TSopt
  ☆17Updated last year
• learningmatter-mit / alchemical-mlip
  Alchemical machine learning interatomic potentials
  ☆32Updated 11 months ago
• Ramprasad-Group / ML-DFT
  Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.
  ☆22Updated last year
• stfc / janus-core
  Tools for machine learnt interatomic potentials
  ☆38Updated last week
• BlauGroup / HiPRGen
  ☆26Updated 11 months ago
• molmd / mispr
  A software for automating materials science computations
  ☆33Updated last week
• stefanbringuier / ORB-LAMMPS-PATCH
  Adds Orb Model functionality to LAMMPS via Python wrapping
  ☆15Updated 6 months ago
• ulissigroup / charge-density-models
  ☆15Updated last year
• metatensor / featomic
  Computing representations for atomistic machine learning
  ☆73Updated this week
• ml-evs / this-material-does-not-exist
  Vote on whether you think predicted crystal structures could be synthesised
  ☆18Updated last year
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆50Updated last year
• Fung-Lab / MatterTune
  A unified platform for fine-tuning atomistic foundation models in chemistry and materials science
  ☆60Updated last week
• jla-gardner / augment-atoms
  dataset augmentation for atomistic machine learning
  ☆20Updated 3 months ago
• sparks-baird / xtal2png
  Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.
  ☆37Updated 2 years ago
• SimonEnsemble / PoreMatMod.jl
  a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…
  ☆18Updated last year
• jla-gardner / load-atoms
  ⚛ download and manipulate atomistic datasets
  ☆47Updated 9 months ago
• microsoft / accelerated-dft
  Repository to host supporting information and code samples for Accelerated DFT
  ☆32Updated 5 months ago
• nec-research / alebrew
  Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".
  ☆21Updated 11 months ago
• deepmaterials / slmat
  SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27
  ☆20Updated 4 months ago
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆48Updated last year
• ChengUCB / les
  ☆26Updated last month
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆95Updated last month
• ML-Materials-Standards / ml-materials-checklist
  ☆34Updated 11 months ago
• WMD-group / ElementEmbeddings
  Python package to interact with high-dimensional representations of the chemical elements
  ☆44Updated last week
• mir-group / pair_nequip
  Deprecated - see `pair_nequip_allegro`
  ☆44Updated 5 months ago
• metatensor / metatomic
  Atomistic machine learning models you can use everywhere for everything
  ☆24Updated last week