Alternatives and similar repositories for polyVERSE

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

• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆47Updated last month
• NREL / m2p
  ☆35Updated 4 months ago
• TRI-AMDD / PolyGen
  ☆25Updated 6 months ago
• olsenlabmit / BCDB
  The Block Copolymer Phase Behavior Database (BCDB)
  ☆20Updated last year
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆45Updated last year
• Ramprasad-Group / canonicalize_psmiles
  Tool for the canonicalization of Polymer SMILES (P🙂) strings
  ☆30Updated last year
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆20Updated last year
• 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 week
• owencqueen / PolymerGNN
  Polymer property prediction with GNNs and deep set learning.
  ☆24Updated 2 years ago
• TheJacksonLab / OpenMacromolecularGenome
  ☆21Updated 9 months ago
• zhaoqy1996 / YARP
  ☆48Updated 3 years ago
• m-bone / AutoMapper
  A package of tools for automating the file preparation for the LAMMPS fix bond/react.
  ☆22Updated 3 years ago
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆47Updated 3 years ago
• jintuzhang / gnncv
  Descriptors-free Collective Variables From Geometric Graph Neural Networks.
  ☆12Updated 10 months ago
• Exscientia / physicsml
  A package for all physics based/related models
  ☆53Updated last year
• hkqiu / Unified_ML4Polymers
  Unified machine learning model for predicting polymer properties through human language instructions
  ☆23Updated 6 months ago
• Henrium / MolSets
  Molecular graph deep sets learning for mixture property modeling.
  ☆25Updated 9 months ago
• egtai / MD_LJP
  An elementary MD simulation program written in python
  ☆24Updated 4 years ago
• SimonEnsemble / multi-fidelity-BO-of-COFs-for-Xe-Kr-seps
  ☆13Updated 2 years ago
• ASK-Berkeley / MLFF-distill
  [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …
  ☆21Updated 7 months ago
• arcann-chem / arcann_training
  An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials
  ☆21Updated 4 months ago
• webbtheosim / poly-topoGNN-vae
  ☆18Updated last year
• TRI-AMDD / htp_md
  Shared repo for trajectory analysis and infrastructure development
  ☆23Updated last year
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆53Updated 9 months ago
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆25Updated 11 months ago
• learningmatter-mit / Chem-prop-pred
  Repository for predicting conductivities through Arrhenius parameters for polymer electrolytes.
  ☆23Updated last year
• cgkmw-durham / cg_param_m3
  Coarse-grained mapping and parametrisation for the Martini 3 forcefield
  ☆21Updated 3 months ago
• doyle-lab-ucla / edboplus
  EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.
  ☆83Updated last month
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆54Updated last week
• isayevlab / aimnetcentral
  ☆43Updated last month