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
  ☆41Updated 2 weeks ago
• NREL / m2p
  ☆31Updated 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
  ☆39Updated 2 months ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆19Updated last year
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆40Updated last year
• TRI-AMDD / PolyGen
  ☆17Updated 2 months ago
• zhaoqy1996 / YARP
  ☆46Updated 3 years ago
• olsenlabmit / BCDB
  The Block Copolymer Phase Behavior Database (BCDB)
  ☆18Updated last year
• SimonEnsemble / multi-fidelity-BO-of-COFs-for-Xe-Kr-seps
  ☆11Updated last year
• manny405 / mcse
  Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures
  ☆15Updated 3 years ago
• nityasagarjena / PaiNN-model
  This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials
  ☆20Updated 2 years ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆49Updated 2 weeks ago
• hspark1212 / MOFTransformer
  Universal Transfer Learning in Porous Materials, including MOFs.
  ☆105Updated last year
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆40Updated 5 months ago
• snurr-group / mofid
  A system for rapid identification and analysis of metal-organic frameworks
  ☆57Updated 7 months ago
• cc-ats / mlp_tutorial
  ☆29Updated last year
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆27Updated last year
• m-bone / AutoMapper
  A package of tools for automating the file preparation for the LAMMPS fix bond/react.
  ☆20Updated 2 years ago
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆99Updated 2 weeks ago
• Tsotsalas-Group / MOF_Literature_Extraction
  ☆30Updated 3 years ago
• Ramprasad-Group / canonicalize_psmiles
  Tool for the canonicalization of Polymer SMILES (P🙂) strings
  ☆25Updated 10 months ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆77Updated 3 years ago
• egtai / MD_LJP
  An elementary MD simulation program written in python
  ☆24Updated 3 years ago
• lipelopesoliveira / pyCOFBuilder
  A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…
  ☆54Updated 2 months ago
• RUIMINMA1996 / PI1M
  A benchmark dataset for polymer informatics.
  ☆70Updated 4 years ago
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆114Updated 3 weeks ago
• jschrier / SynthGPT
  Code and Data for "Large Language Models for Inorganic Synthesis Prediction"
  ☆30Updated 10 months ago
• SeyedMohamadMoosavi / tools-cp-porousmat
  Heat capacity predictor for porous materials
  ☆12Updated last year
• lamalab-org / mofchecker
  Basic sanity checks for MOFs.
  ☆29Updated 2 years ago
• tiwarylab / RAVE
  Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)
  ☆43Updated 5 years ago