Alternatives and similar repositories for tmQMg

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

• duartegroup / metallicious
  ☆17Updated 7 months ago
• uiocompcat / HyDGL
  Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.
  ☆11Updated last month
• hklem / QMzyme
  QM-based enzyme model generation and validation.
  ☆12Updated 8 months ago
• zadorlab / PESViewer
  Depiction of Potential Energy Surfaces
  ☆12Updated 7 months ago
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆16Updated 3 years ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆27Updated last year
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆22Updated 6 months ago
• MSchauperl / RESP2
  ☆10Updated 5 years ago
• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆18Updated 7 months ago
• lcmd-epfl / cell2mol
  ☆26Updated last week
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆23Updated last month
• grimme-lab / xtb4stda
  sTDA-xTB Hamiltonian for ground state
  ☆20Updated 3 years ago
• DanielEss-lab / Mason
  Automated Transition States Builder
  ☆11Updated 2 years ago
• raghurama123 / qm9pack
  A Python package for data-mining the QM9 dataset
  ☆17Updated 2 months ago
• jensengroup / protonator
  Quick and dirty protonation
  ☆16Updated 2 years ago
• zincware / rdkit2ase
  Create atomistic structures with ASE, rdkit and packmol
  ☆12Updated this week
• dftd3 / tad-dftd3
  PyTorch Autodiff DFT-D3 Implementation.
  ☆18Updated this week
• isayevlab / aimnetcentral
  ☆20Updated last week
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated 2 weeks ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆38Updated 9 months ago
• spgarcica / rNets
  rNets: A standalone package to visualize reaction networks
  ☆16Updated 7 months ago
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆24Updated last month
• TRI-AMDD / htp_md
  Shared repo for trajectory analysis and infrastructure development
  ☆19Updated last year
• PodewitzLab / PyConSolv
  ☆24Updated 7 months ago
• uiocompcat / tmQMg-L
  Repository for the tmQMg-L dataset files.
  ☆13Updated 2 months ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆22Updated 4 years ago
• RokasEl / simgen
  Zero Shot Molecular Generation via Similarity Kernels
  ☆20Updated last month
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆32Updated 2 years ago
• WilmerLab / mofun
  ☆22Updated 2 years ago
• VicenteMartiCentelles / CageCavityCalc
  Automated calculation of cavity in molecular cages
  ☆20Updated 2 months ago