Alternatives and similar repositories for simmate

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

• neo-chem / awesome-chemical-data
  Curated list of known efforts in collecting and/or curating of chemical/materials data
  ☆21Updated 4 years ago
• tcnicholas / chic
  Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…
  ☆13Updated 7 months ago
• a-ws-m / unlockNN
  A Python package for adding uncertainties to neural network models of chemical systems.
  ☆26Updated 3 years ago
• ulissigroup / wherewulff
  WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
  ☆32Updated last year
• BlauGroup / HiPRGen
  ☆25Updated 8 months ago
• materialsproject / maggma
  Building blocks for scientific data pipelines
  ☆40Updated this week
• molmd / mispr
  A software for automating materials science computations
  ☆31Updated last month
• rekumar / labgraph
  A graph database tool for experimental data in materials science and chemistry.
  ☆19Updated 6 months ago
• materialsproject / pyrho
  ☆40Updated this week
• TRI-AMDD / piro
  Software for evaluating pareto-optimal synthesis pathways
  ☆25Updated last year
• pyscal / pyscal3
  More efficient and faster version of pyscal
  ☆21Updated 2 months ago
• materialsproject / foundation
  ☆17Updated 3 months ago
• WMD-group / PyTASER
  Python package to simulate differential absorption spectra of crystals from first principles
  ☆30Updated 3 months ago
• enze-chen / mi-book-2022
  Jupyter Book source files for 2022 MSD summer research internship.
  ☆13Updated 2 years ago
• lab-cosmo / atomistic-cookbook
  A collection of simulation recipes for the atomic-scale modeling of materials and molecules
  ☆25Updated this week
• pyiron / pyiron_atomistics
  pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
  ☆45Updated last week
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆48Updated 10 months ago
• TRI-AMDD / CAMD
  Agent-based sequential learning software for materials discovery
  ☆63Updated last year
• globus-labs / mof-generation-at-scale
  Create new MOFs by combining generative AI and simulation on HPC
  ☆25Updated last month
• Atomic-Samplers / quansino
  `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms
  ☆27Updated last week
• orionarcher / pymatgen-io-openmm
  A Pymatgen IO module for setting up OpenMM simulations.
  ☆11Updated last year
• deepmaterials / slmat
  SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27
  ☆20Updated 2 months ago
• materialsproject / emmet
  Be a master builder of databases of material properties. Avoid the Kragle.
  ☆60Updated this week
• dftd4 / tad-dftd4
  PyTorch Autodiff DFT-D4 Implementation.
  ☆20Updated last week
• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆21Updated 8 months ago
• materials-data-facility / llm-resources
  ☆20Updated last year
• KazMorita / polyhedron_distortion
  ☆11Updated last year
• chrisjsewell / ase-notebook
  Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.
  ☆34Updated 2 years ago
• lcmd-epfl / cell2mol
  ☆26Updated last month
• mturiansky / abcv
  A python-based crystal viewer built upon the fresnel and pymatgen libraries.
  ☆16Updated last year