Alternatives and similar repositories for mispr

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

• 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 9 months ago
• ulissigroup / wherewulff
  WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
  ☆32Updated last year
• TRI-AMDD / piro
  Software for evaluating pareto-optimal synthesis pathways
  ☆25Updated last year
• stefanbringuier / ORB-LAMMPS-PATCH
  Adds Orb Model functionality to LAMMPS via Python wrapping
  ☆15Updated 4 months ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆27Updated last year
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆49Updated 11 months ago
• lcmd-epfl / cell2mol
  ☆26Updated last week
• molmd / mdproptools
  A Python package for LAMMPS analysis tools
  ☆11Updated 4 months ago
• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆21Updated 10 months ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆53Updated 3 months ago
• WilmerLab / mofun
  ☆23Updated 2 years ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆52Updated 3 years ago
• SimonEnsemble / mpn_charges
  predicting charges on MOF atoms via a message passing MOFs
  ☆24Updated 5 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
• danieleongari / EQeq
  Charge equilibration method for crystal structures
  ☆13Updated 2 years ago
• BlauGroup / HiPRGen
  ☆26Updated 9 months ago
• nomad-coe / matid
  MatID is a Python package for identifying and analyzing atomistic systems based on their structure.
  ☆13Updated last week
• ml-evs / this-material-does-not-exist
  Vote on whether you think predicted crystal structures could be synthesised
  ☆18Updated last year
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆56Updated last week
• ftherrien / p2ptrans
  An algorithm to match crystal structures atom-to-atom
  ☆52Updated 2 years ago
• lrcfmd / ICSDClient
  A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…
  ☆19Updated 9 months ago
• lrcfmd / ChemDASH
  Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments
  ☆22Updated 2 years ago
• muhrin / milad
  Moment Invariants Local Atomic Descriptor
  ☆32Updated last year
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆73Updated last week
• WMD-group / MLFF
  A collection of files related to machine learning force fields
  ☆21Updated last year
• sudarshanv01 / coeffnet
  Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.
  ☆10Updated last year
• 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
• deepmaterials / slmat
  SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27
  ☆20Updated 3 months ago
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆27Updated last year
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆32Updated 10 months ago