Alternatives and similar repositories for tmQMg

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

• duartegroup / mlp-train
  MLP training for molecular systems
  ☆54Updated 2 weeks ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆45Updated 8 months ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated last year
• uiocompcat / tmQMg-L
  Repository for the tmQMg-L dataset files.
  ☆13Updated 6 months ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆54Updated 6 months ago
• duartegroup / metallicious
  ☆17Updated 11 months ago
• 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 months ago
• isayevlab / aimnetcentral
  ☆40Updated 2 weeks ago
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆23Updated last month
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆61Updated last month
• zhaoqy1996 / YARP
  ☆48Updated 3 years ago
• Savoie-Research-Group / yarp
  Object-oriented refactoring of the YARP package
  ☆19Updated 2 weeks ago
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆25Updated 10 months ago
• zadorlab / PESViewer
  Depiction of Potential Energy Surfaces
  ☆17Updated 11 months ago
• ASK-Berkeley / MLFF-distill
  [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …
  ☆20Updated 5 months ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆35Updated 2 months ago
• briling / xyz2svg
  A lightweight script to make vector images of molecules
  ☆12Updated 3 months ago
• nigalanakis / Crystal_Math
  Algorithms to analyze and predict molecular structures
  ☆21Updated 3 months ago
• grimme-lab / xtb4stda
  sTDA-xTB Hamiltonian for ground state
  ☆20Updated 3 years ago
• hklem / QMzyme
  QM-based enzyme model generation and validation.
  ☆14Updated last year
• lamalab-org / mofchecker
  Basic sanity checks for MOFs.
  ☆30Updated 2 years ago
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆55Updated 11 months ago
• VicenteMartiCentelles / CageCavityCalc
  Automated calculation of cavity in molecular cages
  ☆21Updated 6 months ago
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆17Updated 4 years ago
• arcann-chem / arcann_training
  An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials
  ☆20Updated 3 months ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆19Updated last year
• Martini-Force-Field-Initiative / Automartini_M3
  Automatic Martini force field generator for small organic molecules (up to 25 heavy atoms), Martini 3 compatible
  ☆25Updated 2 months ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆23Updated 5 years ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆20Updated 5 years ago
• RokasEl / simgen
  Zero Shot Molecular Generation via Similarity Kernels
  ☆27Updated last month