nlesc-nano / swan

Related projects ⓘ

Alternatives and complementary repositories for swan

• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆20Updated 4 years ago
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆32Updated 4 months ago
• SCM-NV / qmflows
  This library tackles the construction and efficient execution of computational chemistry workflows
  ☆45Updated 9 months ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆46Updated 3 months ago
• chemreps / chemreps
  Implementation of various machine learning representations for molecules
  ☆24Updated 2 years ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆36Updated 4 months ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆48Updated 2 months ago
• selimsami / qforce
  ☆57Updated this week
• Psi4Education / psi4education
  Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.
  ☆45Updated 2 years ago
• briling / xyz2svg
  A lightweight script to make vector images of molecules
  ☆11Updated 4 months ago
• lpwgroup / torsiondrive
  Dihedral scanner with wavefront propagation
  ☆31Updated 7 months ago
• 2AUK / pyRISM
  Implementation of the Reference Interaction-Site Model (RISM) equation
  ☆19Updated 4 months ago
• QChASM / AaronTools.py
  Python tools for automating routine tasks encountered when running quantum chemistry computations.
  ☆45Updated this week
• fevangelista / vmd_cube
  A Python script for rendering cube files generated by Psi4
  ☆16Updated 4 months ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆28Updated 2 years ago
• TUHH-TVT / openCOSMO-RS_py
  ☆55Updated 2 weeks ago
• leelasd / OPLSAA-DB
  Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…
  ☆31Updated 6 years ago
• maserasgroup-repo / pyssian
  Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…
  ☆18Updated 9 months ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆24Updated 10 months ago
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆25Updated last month
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆40Updated 2 weeks ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆33Updated 3 months ago
• rsdefever / GenStrIde
  A generalized deep learning approach for local structure identification in molecular simulations. See https://doi.org/10.1039/C9SC02097G …
  ☆17Updated 4 years ago
• NREL / m2p
  ☆28Updated 3 months ago
• JoshuaSBrown / QC_Tools
  This small repository provides functionality for calculating the charge transfer integrals between two molecules.
  ☆29Updated last year
• lcmd-epfl / cell2mol
  ☆24Updated this week
• supramolecular-toolkit / stk
  Mirror of https://github.com/lukasturcani/stk - please file issues / fork / star that repo.
  ☆21Updated 2 years ago
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆16Updated 3 years ago
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆29Updated 2 years ago
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆61Updated this week