Alternatives and similar repositories for stk

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

• lab-cosmo / sketchmap
  Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular
  ☆48Updated last year
• atomisticnet / tools-and-data
  A collection of tools and databases for atomistic machine learning
  ☆48Updated 4 years ago
• MDAnalysis / MDAPackmol
  MDAnalysis wrapper around Packmol
  ☆37Updated 2 years ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆64Updated 10 months ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆73Updated last year
• Isra3l / ligpargen
  ☆79Updated last year
• NatLabRockies / m2p
  ☆35Updated 6 months ago
• SCM-NV / PLAMS
  Python Library for Automating Molecular Simulations
  ☆88Updated last week
• molmod / QuickFF
  A Python code to quickly derive ab initio parameterized force fields.
  ☆44Updated 2 years ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated 2 years ago
• snurr-group / mofid
  A system for rapid identification and analysis of metal-organic frameworks
  ☆69Updated 2 months ago
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆72Updated last year
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆46Updated 3 weeks ago
• lanl / Architector
  The architector python package - for 3D metal complex design. C22085
  ☆80Updated last week
• selimsami / qforce
  ☆62Updated 7 months ago
• cyllab / CalcUS
  Quantum Chemistry Web Platform
  ☆71Updated 2 months ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆26Updated 5 years ago
• bio-phys / pydiffusion
  Analyse Rotational Diffusion Tensor from MD Simulations
  ☆22Updated last year
• WilmerLab / mofun
  ☆25Updated 2 years ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆54Updated 2 months ago
• zhaoqy1996 / YARP
  ☆52Updated 3 years ago
• Marcello-Sega / pytim
  a python package for the interfacial analysis of molecular simulations
  ☆94Updated this week
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆131Updated last month
• lipelopesoliveira / pyCOFBuilder
  A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…
  ☆61Updated 4 months ago
• qcscine / chemoton
  ☆56Updated 4 months ago
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆105Updated last year
• kevinshen56714 / emc-pypi
  Python interface for Enhanced Monte Carlo (EMC)
  ☆23Updated 2 weeks ago
• crcollins / molml
  A library to interface molecules and machine learning.
  ☆62Updated 6 years ago
• jag1g13 / pycgtool
  Generate coarse-grained molecular dynamics models from atomistic trajectories.
  ☆65Updated 2 months ago
• TUHH-TVT / openCOSMO-RS_py
  ☆95Updated 3 months ago