Alternatives and similar repositories for PI1M:

Users that are interested in PI1M are comparing it to the libraries listed below

• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆36Updated 3 months ago
• Ramprasad-Group / canonicalize_psmiles
  Tool for the canonicalization of Polymer SMILES (P🙂) strings
  ☆22Updated 7 months ago
• olsenlabmit / BCDB
  The Block Copolymer Phase Behavior Database (BCDB)
  ☆18Updated last year
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆34Updated 9 months ago
• NREL / m2p
  ☆29Updated 8 months ago
• ccdc-opensource / csd-python-api-scripts
  Example scripts using the CSD Python API
  ☆71Updated last week
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆52Updated 5 months ago
• chenruduan / OAReactDiff
  An object-aware diffusion model for generating chemical reactions
  ☆124Updated 10 months ago
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated 2 years ago
• doyle-lab-ucla / edboplus
  EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.
  ☆70Updated 2 months ago
• Ramprasad-Group / psmiles
  Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint
  ☆30Updated 7 months ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆52Updated last month
• TRI-AMDD / PolyGen
  ☆14Updated 4 months ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆18Updated 10 months ago
• doyle-lab-ucla / auto-qchem
  Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
  ☆93Updated 5 months ago
• zhaoqy1996 / YARP
  ☆43Updated 2 years ago
• qcscine / chemoton
  ☆46Updated 7 months ago
• snurr-group / mofid
  A system for rapid identification and analysis of metal-organic frameworks
  ☆52Updated 4 months ago
• aiqm / ANI1x_datasets
  The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.
  ☆63Updated 3 years ago
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆47Updated last year
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆54Updated 2 weeks ago
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆42Updated last year
• patonlab / Sterimol
  Calculate Sterimol Parameters from Sructure Input/Output Files
  ☆21Updated 4 years ago
• isayevlab / AIMNet2
  ☆129Updated 7 months ago
• onecoinbuybus / chemoinformatics
  ☆49Updated last year
• atomistic-machine-learning / schnetpack-gschnet
  G-SchNet extension for SchNetPack
  ☆57Updated 5 months ago
• open-reaction-database / ord-schema
  Schema for the Open Reaction Database
  ☆100Updated this week
• hspark1212 / MOFTransformer
  Universal Transfer Learning in Porous Materials, including MOFs.
  ☆94Updated 9 months ago
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆84Updated this week
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆29Updated 2 years ago