Alternatives and similar repositories for qforce:

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

• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆80Updated this week
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆65Updated this week
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆38Updated 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…
  ☆34Updated last week
• robashaw / geomConvert
  A python utility to convert between XYZ and Z-matrix geometries.
  ☆41Updated 2 years ago
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆95Updated 6 months ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆50Updated last week
• grimme-lab / xtb4stda
  sTDA-xTB Hamiltonian for ground state
  ☆17Updated 2 years ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆20Updated 4 years ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆46Updated 5 months ago
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆114Updated 2 years ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆56Updated last week
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆46Updated 5 months ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆40Updated last month
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆55Updated last week
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆58Updated 8 months ago
• qcscine / chemoton
  ☆44Updated 4 months ago
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆97Updated last week
• grimme-lab / xtb_docs
  ☆34Updated last month
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆30Updated 2 years ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆82Updated 3 months ago
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆33Updated 4 months ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆35Updated 5 months ago
• TUHH-TVT / openCOSMO-RS_py
  ☆58Updated this week
• tblite / tblite
  Light-weight tight-binding framework
  ☆103Updated last month
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆64Updated last month
• Psi4Education / psi4education
  Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.
  ☆48Updated 2 years ago
• openforcefield / openff-interchange
  A project (and object) for storing, manipulating, and converting molecular mechanics data.
  ☆71Updated this week
• aa840 / ModSeminario_Py
  Python version of the modified Seminario method code
  ☆16Updated 4 years ago
• MDAnalysis / WorkshopPrace2021
  Materials for the 2021 PRACE Workshop @ SurfSARA
  ☆31Updated 3 years ago