Alternatives and similar repositories for simmate

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

• ulissigroup / wherewulff
  WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
  ☆32Updated last year
• BlauGroup / HiPRGen
  ☆27Updated last year
• pyscal / pyscal3
  More efficient and faster version of pyscal
  ☆25Updated 7 months ago
• a-ws-m / unlockNN
  A Python package for adding uncertainties to neural network models of chemical systems.
  ☆26Updated 3 years ago
• lcmd-epfl / volcanic
  A program to automatically generate volcano plots for catalysis.
  ☆15Updated last year
• tcnicholas / chic
  Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…
  ☆14Updated last year
• pyiron / pyiron_atomistics
  pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
  ☆47Updated this week
• mturiansky / abcv
  A python-based crystal viewer built upon the fresnel and pymatgen libraries.
  ☆16Updated last year
• TRI-AMDD / CAMD
  Agent-based sequential learning software for materials discovery
  ☆62Updated last year
• neo-chem / awesome-chemical-data
  Curated list of known efforts in collecting and/or curating of chemical/materials data
  ☆23Updated 5 years ago
• BlauGroup / mrnet
  Mr. Network is a python reaction-network for molecular systems
  ☆11Updated 3 years ago
• orionarcher / pymatgen-io-openmm
  A Pymatgen IO module for setting up OpenMM simulations.
  ☆11Updated last year
• rekumar / labgraph
  A graph database tool for experimental data in materials science and chemistry.
  ☆19Updated last year
• materialsproject / maggma
  Building blocks for scientific data pipelines
  ☆43Updated this week
• materialsproject / foundation
  ☆17Updated 9 months ago
• BlauGroup / RNMC
  ☆21Updated last year
• CederGroupHub / WFacer
  Modulated automation of cluster expansion based on atomate2 and Jobflow
  ☆12Updated last week
• paolodeangelis / SEI_builder
  This app is an ASE-base workflow used to reproduce a rational initial SEI morphology at the atomic scale by stochastically placing the cr…
  ☆12Updated last month
• pmla / auguste
  Minimum-strain symmetrization of Bravais lattices
  ☆18Updated 5 years ago
• spglib / moyo
  Library for Crystal Symmetry in Rust
  ☆69Updated this week
• materialsproject / pyrho
  ☆42Updated last week
• bjmorgan / bsym
  A Basic Symmetry Module (Python)
  ☆17Updated last month
• LopezGroup-ICIQ / amuse
  Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions
  ☆22Updated last year
• chrisjsewell / ase-notebook
  Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.
  ☆35Updated 3 years ago
• molmd / mispr
  A software for automating materials science computations
  ☆33Updated 2 months ago
• mir-group / CiderPress
  A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework
  ☆17Updated 3 weeks ago
• blokhin / materials-informatics-tutorial
  A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data
  ☆16Updated 4 months ago
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆52Updated last year
• materialsproject / jobflow
  jobflow is a library for writing computational workflows.
  ☆117Updated this week
• WMD-group / PyTASER
  Python package to simulate differential absorption spectra of crystals from first principles
  ☆32Updated 2 weeks ago