Alternatives and similar repositories for chemspax:

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

• espottesmith / MPcat
  An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…
  ☆12Updated 9 months ago
• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆15Updated 2 months 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…
  ☆12Updated 2 months ago
• lcmd-epfl / cell2mol
  ☆26Updated last week
• BlauGroup / mrnet
  Mr. Network is a python reaction-network for molecular systems
  ☆11Updated 2 years ago
• BlauGroup / HiPRGen
  ☆21Updated 2 months ago
• WilmerLab / mofun
  ☆20Updated last year
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆16Updated 3 years ago
• bafgreat / mofstructure
  A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…
  ☆18Updated 2 months ago
• stefanbringuier / ORB-LAMMPS-PATCH
  Adds Orb Model functionality to LAMMPS via Python wrapping
  ☆13Updated 2 months ago
• kjappelbaum / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆44Updated 4 months ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆25Updated last year
• Quantum-Accelerators / template
  A template for Python packages. Developed by the @quantum-accelerators
  ☆13Updated last week
• schwallergroup / chaos
  ☆18Updated 5 months ago
• spgarcica / rNets
  rNets: A standalone package to visualize reaction networks
  ☆14Updated 3 months ago
• TRI-AMDD / piro
  Software for evaluating pareto-optimal synthesis pathways
  ☆26Updated 7 months ago
• kjappelbaum / mofchecker
  Basic sanity checks for MOFs.
  ☆23Updated last year
• learningmatter-mit / alchemical-mlip
  Alchemical machine learning interatomic potentials
  ☆13Updated 2 months ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆35Updated 5 months ago
• RBCanty / MIT_AMD_Platform
  Public code base for the Accelerated Molecular Discovery (AMD) platform
  ☆10Updated last year
• dftd4 / tad-dftd4
  PyTorch Autodiff DFT-D4 Implementation.
  ☆17Updated this week
• jschrier / SynthGPT
  Code and Data for "Large Language Models for Inorganic Synthesis Prediction"
  ☆25Updated 4 months ago
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆25Updated last year
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆21Updated 2 months ago
• zadorlab / PESViewer
  Depiction of Potential Energy Surfaces
  ☆11Updated 3 months ago
• DanielEss-lab / Mason
  Automated Transition States Builder
  ☆11Updated last year
• 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 6 months ago
• neo-chem / awesome-chemical-data
  Curated list of known efforts in collecting and/or curating of chemical/materials data
  ☆20Updated 4 years ago
• JelfsMaterialsGroup / stko
  A collection of molecular optimisers and property calculators for use with stk.
  ☆23Updated last month