Alternatives and similar repositories for tmQMg-L

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

• uiocompcat / tmQMg
  Repository for the tmQMg dataset files and analysis scripts.
  ☆14Updated 2 months ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆55Updated last month
• grimme-lab / xtb4stda
  sTDA-xTB Hamiltonian for ground state
  ☆22Updated 3 years ago
• lcmd-epfl / cell2mol
  Encoding chemistry to interpret crystallographic data
  ☆27Updated last week
• zadorlab / PESViewer
  Depiction of Potential Energy Surfaces
  ☆18Updated 3 months ago
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆25Updated 4 months ago
• duartegroup / metallicious
  ☆19Updated last month
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated last year
• zachglick / AP-Net
  AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials
  ☆15Updated 5 years ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆25Updated 5 years ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆62Updated 9 months ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆44Updated this week
• gentle1999 / qm9star_query
  A SQLModel-based repository dedicated to helping users access the PostgreSQL-based qm9star database more easily in a Python environment.
  ☆13Updated 6 months ago
• grimme-lab / std2
  std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…
  ☆50Updated 3 months ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• r2compchem / benchmark-qm
  Let's benchmark quantum chemistry packages!
  ☆22Updated 5 years ago
• zhaoqy1996 / YARP
  ☆52Updated 3 years ago
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆25Updated last year
• isayevlab / aimnetcentral
  AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations
  ☆57Updated 2 weeks ago
• hsulab / accelerate-metadynamics
  Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials
  ☆17Updated 4 years ago
• kyunghoonlee777 / autoCG
  Automated Complex Generator
  ☆14Updated last year
• lanl / Architector
  The architector python package - for 3D metal complex design. C22085
  ☆77Updated last month
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆33Updated last year
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆56Updated this week
• AmYingLi / GA4AMOEBA
  Genetic Algorithm (GA) program for optimizing the parameters of a polarizable force field based on the AMOEBA functional form
  ☆13Updated 7 years ago
• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆22Updated last year
• vladislavivanistsev / RTIL-FF
  Gromacs Topology Files for common Ionic Liquids
  ☆22Updated 3 weeks ago
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆19Updated 4 years ago
• Psi4Education / psi4education
  Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.
  ☆55Updated 3 years ago
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆32Updated 3 years ago