Alternatives and similar repositories for trappeua

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

• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆76Updated this week
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆53Updated 2 months ago
• vladislavivanistsev / RTIL-FF
  Gromacs Topology Files for common Ionic Liquids
  ☆21Updated 8 months ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆22Updated 4 years ago
• JoshuaSBrown / QC_Tools
  This small repository provides functionality for calculating the charge transfer integrals between two molecules.
  ☆31Updated 2 years ago
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆101Updated last year
• selimsami / qforce
  ☆60Updated last month
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆53Updated this week
• lab-cosmo / sketchmap
  Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular
  ☆46Updated 10 months ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆53Updated 2 weeks ago
• CCQC / janus
  Python library for adaptive QM/MM methods
  ☆29Updated 5 years ago
• SCM-NV / qmflows
  This library tackles the construction and efficient execution of computational chemistry workflows
  ☆49Updated last year
• Psi4Education / psi4education
  Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.
  ☆54Updated 3 years ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆61Updated last week
• juliacontrerasgarcia / NCIPLOT-4.2
  Program for revealing non-covalent interactions
  ☆34Updated 2 years ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆98Updated this week
• 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…
  ☆43Updated 5 months ago
• zorkzou / Molden2AIM
  Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.
  ☆56Updated 3 weeks ago
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆68Updated last year
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆40Updated 11 months ago
• XinChenQC / MEPplot
  A GUI program for plotting Minimal energy path on potential energy surface.
  ☆38Updated 4 years ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆49Updated last week
• mssm-labmmol / pypolybuilder
  ☆28Updated 3 years ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆53Updated 4 months ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆56Updated last month
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆27Updated last year
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• digital-chemistry-laboratory / homebrew-multiwfn
  A homebrew formula for Multiwfn
  ☆17Updated last month
• r2compchem / benchmark-qm
  Let's benchmark quantum chemistry packages!
  ☆21Updated 4 years ago
• qcscine / sparrow
  ☆84Updated 11 months ago