Alternatives and similar repositories for paramagpy

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

• ciankingston / mordred_descriptors
  ☆11Updated 3 years ago
• coleygroup / QM-augmented_GNN
  ☆20Updated 2 years ago
• lukasturcani / vabene
  Make valid molecular graphs!
  ☆23Updated last year
• prashungorai / combined-gnn
  Graph neural network for predicting energy of known and hypothetical crystal structures
  ☆10Updated 3 years ago
• icanswim / qchem
  An exploration of the state of the art in the application of data science to quantum chemistry.
  ☆13Updated 3 weeks ago
• tsudalab / FL_ChemTS
  molecule design for fluorescence
  ☆12Updated 3 years ago
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 4 years ago
• hsidky / ann_sampling
  Learning free energy landscapes using artificial neural networks
  ☆14Updated 7 years ago
• rangsimanketkaew / compchem
  Computational Chemistry
  ☆24Updated 3 months ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated last year
• choderalab / gimlet
  Graph Inference on MoLEcular Topology
  ☆26Updated 2 years ago
• orlandoacevedo / GAML
  Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.
  ☆15Updated 4 years ago
• theochem / denspart
  Atoms-in-molecules density partitioning schemes based on stockholder recipe
  ☆22Updated this week
• raghurama123 / Comp_PhysChem_Basic
  A mini-course offered to Undergrad chemistry students
  ☆21Updated 3 years ago
• SimonBoothroyd / smee
  Differentiably evaluate energies using SMIRNOFF force fields
  ☆17Updated 10 months ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• markovmodel / mdshare
  Get access to our MD data files.
  ☆29Updated last year
• choderalab / neutromeratio
  Tautomer ratios in solution
  ☆26Updated 4 years ago
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆25Updated 5 years ago
• openforcefield / openff-sage
  Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
  ☆21Updated 4 months ago
• mojaie / kiwiii
  (inactive) A web application client for chemical data analysis and visualization.
  ☆16Updated 3 years ago
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆21Updated last year
• VHchavez / moly
  Molecular Visualization powered by Plotly
  ☆18Updated 3 years ago
• qcdb / qcdb
  quantum chemistry common driver and databases
  ☆16Updated 2 years ago
• Degiacomi-Lab / biobox
  a toolbox for the manipulation, modelling and analysis of molecular structures
  ☆27Updated last year
• lamalab-org / structuregraph-helpers
  Helpers for working with pymatgen structure graphs.
  ☆12Updated 9 months ago
• chemreps / chemreps
  Implementation of various machine learning representations for molecules
  ☆25Updated 3 years ago
• binghuang2018 / aqml
  Amons-based quantum machine learning for quantum chemistry
  ☆25Updated this week
• ekwan / PyQuiver
  kinetic isotope effect prediction with Gaussian
  ☆16Updated 2 years ago
• zubatyuk / aimnet2
  AIMNet2: Fast, accurate and transferable neural network interatomic potential
  ☆18Updated last year