Alternatives and similar repositories for py2sambvca

Users that are interested in py2sambvca are comparing it to the libraries listed below

• faccts / opi
  ORCA Python Interface
  ☆105Updated this week
• Isra3l / ligpargen
  ☆78Updated last year
• zhaoqy1996 / YARP
  ☆50Updated 3 years ago
• patonlab / GoodVibes
  Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
  ☆153Updated last month
• uiocompcat / tmQM
  tmQM dataset files
  ☆62Updated 9 months ago
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆128Updated 2 weeks ago
• grimme-lab / xtb4stda
  sTDA-xTB Hamiltonian for ground state
  ☆21Updated 3 years 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).
  ☆121Updated 4 months ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆72Updated last year
• tblite / tblite
  Light-weight tight-binding framework
  ☆181Updated 3 weeks ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆54Updated last month
• grimme-lab / xtb_docs
  ☆36Updated 2 months ago
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆97Updated 2 months ago
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆55Updated last year
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆55Updated last month
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆20Updated last year
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆25Updated 5 years ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆64Updated last month
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆73Updated last year
• liyuanhe211 / Chemical_Kinetics_Calculator
  A simple program to solve the Eyring Equation and first/second order kinetics.
  ☆21Updated 6 months ago
• grimme-lab / std2
  std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…
  ☆50Updated 2 months ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆111Updated 2 weeks ago
• cc-ats / mlp_tutorial
  ☆31Updated 2 years ago
• MDAnalysis / MDAPackmol
  MDAnalysis wrapper around Packmol
  ☆35Updated 2 years ago
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆103Updated last year
• TUHH-TVT / openCOSMO-RS_py
  ☆92Updated 2 months ago
• vladislavivanistsev / RTIL-FF
  Gromacs Topology Files for common Ionic Liquids
  ☆22Updated 3 weeks ago
• samuelymei / freeenergy
  ☆44Updated this week
• lipelopesoliveira / pyCOFBuilder
  A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…
  ☆60Updated 3 months ago
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆71Updated 7 months ago