Alternatives and similar repositories for openCOSMO-RS_conformer_pipeline

Users that are interested in openCOSMO-RS_conformer_pipeline are comparing it to the libraries listed below

• TUHH-TVT / openCOSMO-RS_py
  ☆86Updated 2 weeks ago
• TUHH-TVT / openCOSMO-RS_cpp
  ☆16Updated 7 months ago
• usnistgov / COSMOSAC
  A Benchmark Implementation of COSMO-SAC
  ☆70Updated 4 months ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆54Updated 3 months ago
• VicenteMartiCentelles / CageCavityCalc
  Automated calculation of cavity in molecular cages
  ☆23Updated 7 months ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆54Updated last month
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆54Updated last month
• faccts / opi
  ORCA Python Interface
  ☆92Updated 2 weeks ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆56Updated 7 months ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆44Updated last year
• 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).
  ☆109Updated 2 months ago
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆91Updated this week
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated last year
• selimsami / qforce
  ☆61Updated 3 months ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆62Updated this week
• z-gong / openmm-velocityVerlet
  OpenMM plugin for simulating electrochemical systems
  ☆21Updated last year
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆23Updated 5 years ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆61Updated last week
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆63Updated last week
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆25Updated 11 months ago
• m3g / Packmol.jl
  The future of Packmol
  ☆38Updated 4 months ago
• IUPAC / Dissociation-Constants
  This repository includes pKa data digitized and curated from reference books published by IUPAC.
  ☆73Updated 5 months ago
• shivupa / QMMM_study_group
  QM/MM Study Group
  ☆15Updated 6 years ago
• qcscine / chemoton
  ☆53Updated 2 weeks ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆104Updated last week
• duartegroup / metallicious
  ☆17Updated last year
• MDAnalysis / MDAPackmol
  MDAnalysis wrapper around Packmol
  ☆33Updated 2 years ago
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆43Updated last year