Alternatives and similar repositories for mdproptools

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

• molmd / mispr
  A software for automating materials science computations
  ☆30Updated last month
• 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 6 months ago
• WMD-group / MLFF
  A collection of files related to machine learning force fields
  ☆21Updated last year
• stfc / janus-core
  Tools for machine learnt interatomic potentials
  ☆28Updated last week
• ulissigroup / wherewulff
  WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
  ☆32Updated last year
• jcwang587 / xdatbus
  A Python package for enhancing VASP AIMD simulations and analysis
  ☆12Updated last month
• 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
• Materials-Consortia / optimade-tutorial-exercises
  Tutorial exercises for the OPTIMADE API
  ☆15Updated last year
• TRI-AMDD / piro
  Software for evaluating pareto-optimal synthesis pathways
  ☆25Updated 11 months ago
• BlauGroup / HiPRGen
  ☆25Updated 6 months ago
• deepmaterials / slmat
  SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27
  ☆20Updated 2 weeks 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 6 months ago
• nomad-coe / matid
  MatID is a Python package for identifying and analyzing atomistic systems based on their structure.
  ☆13Updated 3 months ago
• snurr-group / pacmof
  PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …
  ☆16Updated last year
• a-ws-m / unlockNN
  A Python package for adding uncertainties to neural network models of chemical systems.
  ☆26Updated 2 years ago
• MorrowChem / RingsStatisticsMatter.jl
  Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations
  ☆12Updated last year
• bafgreat / mofstructure
  A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…
  ☆18Updated last month
• ml-evs / this-material-does-not-exist
  Vote on whether you think predicted crystal structures could be synthesised
  ☆18Updated 10 months ago
• orionarcher / pymatgen-io-openmm
  A Pymatgen IO module for setting up OpenMM simulations.
  ☆11Updated last year
• lmj1029123 / SingleNN
  SingleNN, a NN potential for energy and forces
  ☆9Updated 3 years ago
• lrcfmd / ChemDASH
  Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments
  ☆22Updated 2 years ago
• jcwang587 / cgcnn2
  Reproduction of CGCNN with fine-tuning for predicting material properties
  ☆16Updated this week
• tobacco-mofs / tobacco_1.0
  ☆17Updated 7 years ago
• lab-cosmo / atomistic-cookbook
  A collection of simulation recipes for the atomic-scale modeling of materials and molecules
  ☆23Updated this week
• antoniuk1 / SynthNN
  ☆17Updated last year
• zhubonan / airsspy
  Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)
  ☆18Updated last year
• learningmatter-mit / alchemical-mlip
  Alchemical machine learning interatomic potentials
  ☆29Updated 6 months ago
• lcmd-epfl / cell2mol
  ☆26Updated last week
• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆18Updated 7 months ago
• lyg-ucl / md2d
  MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics
  ☆21Updated 2 years ago