Alternatives and similar repositories for Pasithea

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

• alejandrosantanabonilla / pysoftk
  Python program for modelling and simulating polymers.
  ☆36Updated 3 weeks ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆39Updated 10 months ago
• TUM-DAML / gemnet_tf
  GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆26Updated 2 years ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆52Updated this week
• aspuru-guzik-group / assessing_mol_prediction_confidence
  https://arxiv.org/abs/2102.11439
  ☆20Updated 4 years ago
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆46Updated 3 years ago
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆27Updated 2 months ago
• atomistic-machine-learning / field_schnet
  ☆19Updated 3 years ago
• croningp / electrondensity2
  ☆11Updated 8 months ago
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆38Updated 2 years ago
• qcscine / chemoton
  ☆50Updated 10 months ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆33Updated 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
• raghurama123 / qm9pack
  A Python package for data-mining the QM9 dataset
  ☆17Updated 3 months ago
• pstjohn / bde
  utilities for calculating bond dissociation energies
  ☆35Updated 2 years ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆20Updated 5 years ago
• MSchauperl / RESP2
  ☆10Updated 5 years ago
• schnarc / SchNarc
  ☆25Updated 2 years ago
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆17Updated 3 years ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆22Updated 7 months ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆36Updated 3 weeks ago
• rxn4chemistry / OpenNMT-py
  RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch
  ☆26Updated last year
• theochem / gopt
  Python library for optimizing molecular structures and determining chemical reaction pathways.
  ☆17Updated last year
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆43Updated last year
• Frank-LIU-520 / DeepMoleNet
  Deep learning for molecules quantum chemistry properties prediction
  ☆41Updated 4 years ago
• argonne-lcf / molan
  Data analytics for molecular solids melting points
  ☆31Updated 2 years ago
• whitead / synspace
  Synthesis generative model
  ☆45Updated 2 months ago
• iribirii / smiles2svg
  ☆27Updated last year
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆76Updated last month