Alternatives and similar repositories for tinker-hp:

Users that are interested in tinker-hp are comparing it to the libraries listed below

• selimsami / qforce
  ☆57Updated 3 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…
  ☆67Updated last week
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆55Updated last month
• andysim / helpme
  helPME: an efficient library for particle mesh Ewald
  ☆28Updated 3 years ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆84Updated this week
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆115Updated 2 years ago
• Psi4Education / psi4education
  Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.
  ☆49Updated 3 years ago
• QChASM / AaronTools.py
  Python tools for automating routine tasks encountered when running quantum chemistry computations.
  ☆46Updated this week
• SSAGESproject / SSAGES
  Software Suite for Advanced General Ensemble Simulations
  ☆86Updated 2 years ago
• sharc-md / sharc
  The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…
  ☆72Updated last month
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆97Updated 8 months ago
• m3g / Packmol.jl
  The future of Packmol
  ☆30Updated 3 months ago
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆61Updated 10 months ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆89Updated 4 months ago
• tblite / tblite
  Light-weight tight-binding framework
  ☆109Updated last week
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆30Updated 4 months ago
• cyllab / ccinput
  Computational Chemistry Input Generator
  ☆43Updated 4 months ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆47Updated 3 weeks ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆50Updated 2 weeks ago
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆34Updated last year
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆80Updated last year
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆38Updated 8 months ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆46Updated 7 months ago
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆72Updated last week
• MolSSI / QCPortal
  A client interface to the QCArchive Project (read-only image of QCFractal)
  ☆35Updated last year
• qcscine / chemoton
  ☆46Updated 6 months ago
• Marcello-Sega / pytim
  a python package for the interfacial analysis of molecular simulations
  ☆84Updated 3 weeks 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…
  ☆37Updated 2 weeks ago
• greglandrum / yaehmop
  Yet Another extended Hueckel Molecular Orbital Package
  ☆21Updated 11 months ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆36Updated 7 months ago