Alternatives and similar repositories for chemoton

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

• zhaoqy1996 / YARP
  ☆48Updated 3 years ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆41Updated last year
• uiocompcat / tmQM
  tmQM dataset files
  ☆54Updated 5 months ago
• selimsami / qforce
  ☆61Updated 2 months ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆60Updated 3 weeks ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆53Updated last week
• 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).
  ☆101Updated last month
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆53Updated last week
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆102Updated 3 weeks ago
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆81Updated last week
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated last year
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆23Updated last week
• faccts / opi
  ORCA Python Interface
  ☆85Updated last week
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆43Updated 7 months ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆62Updated last month
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆25Updated 9 months ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆54Updated last week
• z-gong / openmm-velocityVerlet
  OpenMM plugin for simulating electrochemical systems
  ☆21Updated 11 months ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆23Updated 5 years ago
• lanl / Architector
  The architector python package - for 3D metal complex design. C22085
  ☆66Updated 2 weeks ago
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆101Updated last year
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆43Updated last year
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆106Updated 3 weeks ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆35Updated last month
• CCQC / janus
  Python library for adaptive QM/MM methods
  ☆28Updated 5 years ago
• TUHH-TVT / openCOSMO-RS_py
  ☆80Updated 3 months ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆69Updated last year
• qcscine / sparrow
  ☆86Updated last year
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆54Updated last month