Alternatives and similar repositories for tmQMg-L

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

• duartegroup / mlp-train
  MLP training for molecular systems
  ☆49Updated 2 weeks ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆27Updated last year
• GongCHEN-1995 / GB-FFs-Model
  Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks
  ☆9Updated last year
• uiocompcat / tmQM
  tmQM dataset files
  ☆53Updated 4 months ago
• 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).
  ☆82Updated 3 weeks ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆40Updated 5 months ago
• zhaoqy1996 / YARP
  ☆47Updated 3 years ago
• zachglick / AP-Net
  AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials
  ☆15Updated 5 years ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆59Updated 2 months ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆53Updated last year
• Edinburgh-Chemistry-Teaching / ML-for-Chemistry
  ☆11Updated last year
• vladislavivanistsev / RTIL-FF
  Gromacs Topology Files for common Ionic Liquids
  ☆21Updated 8 months ago
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆32Updated 2 years ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆22Updated 4 years ago
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆23Updated 3 months ago
• plumed / conda
  Repository with conda recipes for LAMMPS, GROMACS, etc (WIP)
  ☆11Updated last year
• icomse / mcmd_summer_2022
  Repository for material from the 2020 MC/MD Summer Workshop
  ☆13Updated last year
• grimme-lab / DRACO
  Dynamic Radii Adjustment for COntinuum Solvation
  ☆14Updated 6 months ago
• isayevlab / aimnetcentral
  ☆33Updated last month
• gentle1999 / qm9star_query
  A SQLModel-based repository dedicated to helping users access the PostgreSQL-based qm9star database more easily in a Python environment.
  ☆11Updated 3 weeks ago
• grimme-lab / xtb4stda
  sTDA-xTB Hamiltonian for ground state
  ☆20Updated 3 years ago
• VicenteMartiCentelles / CageCavityCalc
  Automated calculation of cavity in molecular cages
  ☆21Updated 4 months ago
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆43Updated last year
• smparker / orient-molecule
  Python script for command-line manipulation of molecules
  ☆22Updated 2 years ago
• leelasd / OPLSAA-DB
  Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…
  ☆34Updated 6 years ago
• X1X1010 / XequiNet
  eXtended Equivairant Graph Neural Network
  ☆13Updated this week
• z-gong / openmm-velocityVerlet
  OpenMM plugin for simulating electrochemical systems
  ☆21Updated 9 months ago
• imagdau / aseMolec
  ☆27Updated last month
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆42Updated 9 months ago
• lipelopesoliveira / pyCOFBuilder
  A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…
  ☆54Updated 2 months ago