Alternatives and similar repositories for SMiPoly

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

• NREL / m2p
  ☆35Updated 5 months ago
• Ramprasad-Group / polyVERSE
  polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.
  ☆30Updated last month
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆46Updated last year
• Ramprasad-Group / canonicalize_psmiles
  Tool for the canonicalization of Polymer SMILES (P🙂) strings
  ☆34Updated last year
• uiocompcat / tmQM
  tmQM dataset files
  ☆62Updated 9 months ago
• isayevlab / aimnetcentral
  AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations
  ☆57Updated 2 weeks ago
• zhaoqy1996 / YARP
  ☆52Updated 3 years ago
• ccdc-opensource / csd-python-api-scripts
  Example scripts using the CSD Python API
  ☆85Updated 3 weeks ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆20Updated last year
• TheJacksonLab / OpenMacromolecularGenome
  ☆21Updated 11 months ago
• doyle-lab-ucla / edboplus
  EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.
  ☆88Updated 3 months ago
• qcscine / chemoton
  ☆54Updated 3 months ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆55Updated last month
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆46Updated 2 years ago
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆55Updated last year
• Exscientia / physicsml
  A package for all physics based/related models
  ☆54Updated last year
• mjwen / bondnet
  A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
  ☆66Updated 4 months ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆58Updated 11 months ago
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆45Updated last month
• Isra3l / ligpargen
  ☆78Updated last year
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated last month
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆66Updated last year
• arcann-chem / arcann_training
  An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials
  ☆22Updated 6 months ago
• Bene94 / SMILES2PropertiesTransformer
  A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing
  ☆22Updated last year
• owencqueen / PolymerGNN
  Polymer property prediction with GNNs and deep set learning.
  ☆25Updated 2 years ago
• Savoie-Research-Group / yarp
  Object-oriented refactoring of the YARP package
  ☆25Updated 2 months ago
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆25Updated last year
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated last year
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆25Updated 4 months ago
• kyunghoonlee777 / pyMCD
  python code for Multi-Coordinate Driving (MCD) method
  ☆14Updated last year