Alternatives and similar repositories for Pasithea

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

• aspuru-guzik-group / assessing_mol_prediction_confidence
  https://arxiv.org/abs/2102.11439
  ☆20Updated 4 years ago
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆38Updated 2 months ago
• mjwen / bondnet
  A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
  ☆63Updated 2 years ago
• rinikerlab / Ensembler
  Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…
  ☆53Updated last year
• thomasple / FeNNol
  Force-field-enhanced Neural Networks optimized library
  ☆57Updated 3 weeks ago
• Ramprasad-Group / psmiles
  Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint
  ☆35Updated 11 months ago
• aspuru-guzik-group / JANUS
  Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"
  ☆84Updated 3 years ago
• PattanaikL / ts_gen
  Generate 3D transition state geometries with GNNs
  ☆15Updated 4 years ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• rxn4chemistry / OpenNMT-py
  RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch
  ☆26Updated last year
• qcscine / chemoton
  ☆51Updated last year
• cgrambow / AutomaticReactionDiscovery
  Using quantum chemical computation to find important reactions without requiring human intuition.
  ☆18Updated 7 years ago
• selimsami / qforce
  ☆60Updated last month
• alejandrosantanabonilla / pysoftk
  Python program for modelling and simulating polymers.
  ☆39Updated last month
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆45Updated last year
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆64Updated 11 months ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆36Updated last month
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆47Updated 3 years ago
• argonne-lcf / molan
  Data analytics for molecular solids melting points
  ☆31Updated 2 years ago
• whitead / synspace
  Synthesis generative model
  ☆47Updated 4 months ago
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆23Updated last month
• ncfrey / litmatter
  Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.
  ☆75Updated last year
• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆44Updated 2 months ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆33Updated 3 years ago
• Frank-LIU-520 / DeepMoleNet
  Deep learning for molecules quantum chemistry properties prediction
  ☆41Updated 4 years ago
• openforcefield / openff-recharge
  An automated framework for generating optimized partial charges for molecules
  ☆38Updated this week
• atomistic-machine-learning / field_schnet
  ☆20Updated 3 years ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆53Updated 2 weeks ago
• rangsimanketkaew / compchem
  Computational Chemistry
  ☆22Updated last month
• schnarc / SchNarc
  ☆25Updated 2 years ago