Alternatives and similar repositories for gallop

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

• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆52Updated last month
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆27Updated last year
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆27Updated last year
• atomistic-ml / ani-1xnr
  Machine learning interatomic potential for condensed-phase reactive chemistry
  ☆20Updated last year
• m3g / Packmol.jl
  The future of Packmol
  ☆35Updated last month
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆42Updated 9 months ago
• mssm-labmmol / pypolybuilder
  ☆28Updated 3 years ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆49Updated this week
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆52Updated 2 years ago
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆48Updated 9 months ago
• kevinshen56714 / emc-pypi
  Python interface for Enhanced Monte Carlo (EMC)
  ☆19Updated last week
• bjmorgan / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆69Updated this week
• tobacco-mofs / tobacco_1.0
  ☆17Updated 8 years ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆53Updated 11 months ago
• lcmd-epfl / cell2mol
  ☆26Updated last month
• WilmerLab / mofun
  ☆22Updated 2 years ago
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆45Updated 2 weeks ago
• grimme-lab / g-xtb
  Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).
  ☆60Updated last week
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆53Updated 3 weeks ago
• greglandrum / yaehmop
  Yet Another extended Hueckel Molecular Orbital Package
  ☆26Updated 3 months ago
• JelfsMaterialsGroup / pywindow
  pyWINDOW is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…
  ☆13Updated 6 years ago
• juliacontrerasgarcia / NCIPLOT-4.2
  Program for revealing non-covalent interactions
  ☆34Updated 2 years ago
• muhrin / milad
  Moment Invariants Local Atomic Descriptor
  ☆32Updated 10 months ago
• fairen-group / betsi-gui
  BET Surface Identification - a program that fully implements the rouquerol criteria
  ☆21Updated 2 years ago
• atomind-ai / mlip-arena
  Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…
  ☆58Updated 2 weeks ago
• Luthaf / vesin
  Compute neighbor lists for atomistic systems
  ☆53Updated this week
• r2compchem / benchmark-qm
  Let's benchmark quantum chemistry packages!
  ☆21Updated 4 years ago
• lab-cosmo / sketchmap
  Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular
  ☆46Updated 9 months ago
• jla-gardner / load-atoms
  ⚛ download and manipulate atomistic datasets
  ☆45Updated 6 months 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…
  ☆17Updated last year