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
  ☆46Updated last year
• atomisticnet / tools-and-data
  A collection of tools and databases for atomistic machine learning
  ☆48Updated 4 years ago
• crcollins / molml
  A library to interface molecules and machine learning.
  ☆62Updated 6 years ago
• MDAnalysis / MDAPackmol
  MDAnalysis wrapper around Packmol
  ☆33Updated 2 years ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆71Updated last year
• molmod / QuickFF
  A Python code to quickly derive ab initio parameterized force fields.
  ☆44Updated last year
• snurr-group / mofid
  A system for rapid identification and analysis of metal-organic frameworks
  ☆60Updated 10 months ago
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆43Updated 2 weeks ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆54Updated 3 months ago
• NREL / m2p
  ☆34Updated 3 months ago
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆70Updated last year
• Isra3l / ligpargen
  ☆74Updated 10 months ago
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆43Updated last year
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆101Updated last year
• Marcello-Sega / pytim
  a python package for the interfacial analysis of molecular simulations
  ☆93Updated 2 months ago
• lipelopesoliveira / pyCOFBuilder
  A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…
  ☆58Updated 3 weeks ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆63Updated last week
• kevinshen56714 / emc-pypi
  Python interface for Enhanced Monte Carlo (EMC)
  ☆21Updated 2 weeks ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆56Updated 7 months ago
• SCM-NV / PLAMS
  Python Library for Automating Molecular Simulations
  ☆86Updated last week
• kdfong / transport-coefficients-MSD
  Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.
  ☆29Updated 4 years ago
• JelfsMaterialsGroup / pywindow
  pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…
  ☆13Updated last month
• mosdef-hub / mosdef_tutorials
  A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
  ☆27Updated last year
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆51Updated last year
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆54Updated last month
• jag1g13 / pycgtool
  Generate coarse-grained molecular dynamics models from atomistic trajectories.
  ☆64Updated 2 years ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated last year
• wesbarnett / trappeua
  GROMACS implementation of TraPPE-UA force field with HH-Alkane modifications
  ☆13Updated 3 years ago
• bio-phys / pydiffusion
  Analyse Rotational Diffusion Tensor from MD Simulations
  ☆21Updated 11 months ago
• 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 2 years ago