Alternatives and similar repositories for ard_gsm

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

• duartegroup / mlp-train
  MLP training for molecular systems
  ☆53Updated last week
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆45Updated last year
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆33Updated 3 years ago
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 3 years ago
• isayevlab / aimnetcentral
  ☆38Updated last month
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated last year
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆33Updated 2 years ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆54Updated 5 months ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆35Updated last month
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• NREL / m2p
  ☆31Updated last month
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆23Updated last week
• Honza-R / NCIAtlas
  Computational chemistry benchmark data sets for non-covalent interactions
  ☆29Updated 8 months ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆60Updated 3 weeks ago
• CCQC / janus
  Python library for adaptive QM/MM methods
  ☆28Updated 5 years ago
• openforcefield / openff-fragmenter
  Fragment molecules for quantum mechanics torsion scans
  ☆45Updated last month
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆41Updated last year
• RokasEl / simgen
  Zero Shot Molecular Generation via Similarity Kernels
  ☆23Updated 2 weeks ago
• openforcefield / openff-recharge
  An automated framework for generating optimized partial charges for molecules
  ☆39Updated 2 weeks ago
• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆44Updated 3 months ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆29Updated 3 years ago
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆38Updated 2 months ago
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆25Updated 5 years ago
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆43Updated last year
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆38Updated 2 years ago
• SimonBoothroyd / absolv
  Absolute solvation free energy calculations with OpenFF and OpenMM
  ☆23Updated 9 months ago
• duartegroup / cgbind
  metallocage construction and binding affinity calculations
  ☆14Updated 2 years ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆23Updated 5 years ago
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆25Updated 9 months ago
• lanl / Architector
  The architector python package - for 3D metal complex design. C22085
  ☆66Updated 2 weeks ago