Alternatives and similar repositories for Crystalyze

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

• stefanbringuier / ORB-LAMMPS-PATCH
  Adds Orb Model functionality to LAMMPS via Python wrapping
  ☆14Updated 3 months ago
• sudarshanv01 / coeffnet
  Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.
  ☆10Updated last year
• THGLab / MLHessian-TSopt
  ☆17Updated 11 months ago
• BlauGroup / HiPRGen
  ☆25Updated 8 months ago
• learningmatter-mit / alchemical-mlip
  Alchemical machine learning interatomic potentials
  ☆29Updated 8 months ago
• stfc / janus-core
  Tools for machine learnt interatomic potentials
  ☆33Updated last week
• AccelerationConsortium / ac-microcourses
  Microcourses hosted by the Acceleration Consortium for self-driving lab topics.
  ☆31Updated last week
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆48Updated 10 months ago
• ulissigroup / wherewulff
  WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
  ☆32Updated last year
• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆21Updated 8 months ago
• bafgreat / mofstructure
  A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…
  ☆19Updated 3 months ago
• janosh / dielectrics
  Pushing the Pareto front of band gap and permittivity with ML-guided dielectric materials discovery incl. experimental synthesis and char…
  ☆10Updated last week
• sparks-baird / mat_discover
  A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.
  ☆44Updated 10 months 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…
  ☆17Updated last year
• TRI-AMDD / piro
  Software for evaluating pareto-optimal synthesis pathways
  ☆25Updated last year
• danieleongari / EQeq
  Charge equilibration method for crystal structures
  ☆13Updated 2 years ago
• deepmaterials / slmat
  SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27
  ☆20Updated 2 months ago
• jschrier / SynthGPT
  Code and Data for "Large Language Models for Inorganic Synthesis Prediction"
  ☆30Updated 10 months ago
• libAtoms / workflow
  python workflow toolkit
  ☆40Updated this week
• lab-cosmo / atomistic-cookbook
  A collection of simulation recipes for the atomic-scale modeling of materials and molecules
  ☆25Updated this week
• Fung-Lab / MatterTune
  A unified platform for fine-tuning atomistic foundation models in chemistry and materials science
  ☆49Updated this week
• molmd / mispr
  A software for automating materials science computations
  ☆31Updated last month
• Ramprasad-Group / ML-DFT
  Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.
  ☆21Updated 10 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 last year
• computron / pymatgen_tutorials
  Tutorials for using the pymatgen library
  ☆50Updated last month
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆89Updated 2 weeks ago
• jan-janssen / LangSim
  Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim
  ☆64Updated this week
• zhenpengyao / Supramolecular_VAE
  ☆32Updated 4 years ago
• jla-gardner / augment-atoms
  dataset augmentation for atomistic machine learning
  ☆19Updated 2 weeks ago
• JaGeo / TutorialAtomate2Forcefields
  Tutorial to learn basic features of atomate2
  ☆14Updated 10 months ago