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
  ☆53Updated this week
• uiocompcat / tmQM
  tmQM dataset files
  ☆54Updated 5 months ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆43Updated 7 months ago
• duartegroup / metallicious
  ☆17Updated 10 months ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆60Updated 3 weeks ago
• uiocompcat / tmQMg-L
  Repository for the tmQMg-L dataset files.
  ☆13Updated 6 months ago
• isayevlab / aimnetcentral
  ☆40Updated last month
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated last year
• nigalanakis / Crystal_Math
  Algorithms to analyze and predict molecular structures
  ☆21Updated 2 months ago
• hklem / QMzyme
  QM-based enzyme model generation and validation.
  ☆14Updated last year
• gentle1999 / qm9star_query
  A SQLModel-based repository dedicated to helping users access the PostgreSQL-based qm9star database more easily in a Python environment.
  ☆11Updated 2 months ago
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆45Updated last year
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆20Updated 5 years ago
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆25Updated 9 months ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆35Updated last month
• uiocompcat / HyDGL
  Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.
  ☆13Updated 4 months ago
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆23Updated last week
• hspark1212 / DAC-SIM
  A molecular simulation package integrating MLFFs in MOFs for DAC
  ☆36Updated last month
• RokasEl / simgen
  Zero Shot Molecular Generation via Similarity Kernels
  ☆23Updated 2 weeks ago
• ASK-Berkeley / MLFF-distill
  [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …
  ☆19Updated 4 months ago
• lamalab-org / mofchecker
  Basic sanity checks for MOFs.
  ☆30Updated 2 years ago
• aspuru-guzik-group / selfies_tutorial
  ☆15Updated 4 years ago
• VicenteMartiCentelles / CageCavityCalc
  Automated calculation of cavity in molecular cages
  ☆21Updated 6 months ago
• zhaoqy1996 / YARP
  ☆48Updated 3 years ago
• lab-cosmo / flashmd
  A universal ML model to predict molecular dynamics trajectories with long time steps
  ☆21Updated 2 months ago
• grimme-lab / xtb4stda
  sTDA-xTB Hamiltonian for ground state
  ☆20Updated 3 years ago
• Savoie-Research-Group / yarp
  Object-oriented refactoring of the YARP package
  ☆18Updated last month
• jschrier / SynthGPT
  Code and Data for "Large Language Models for Inorganic Synthesis Prediction"
  ☆31Updated last year
• WilmerLab / mofun
  ☆23Updated 2 years ago
• zadorlab / PESViewer
  Depiction of Potential Energy Surfaces
  ☆17Updated 11 months ago