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
  ☆31Updated last month
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆36Updated 2 weeks ago
• zhenpengyao / Supramolecular_VAE
  ☆31Updated 4 years ago
• TRI-AMDD / htp_md
  Shared repo for trajectory analysis and infrastructure development
  ☆18Updated last year
• kjappelbaum / moffragmentor
  Split a MOF into its building blocks.
  ☆22Updated 2 years ago
• chemle / emle-engine
  An engine for electrostatic ML embedding for multiscale modelling.
  ☆13Updated last week
• jintuzhang / gnncv
  Descriptors-free Collective Variables From Geometric Graph Neural Networks.
  ☆10Updated last month
• microsoft / MOFDiff
  Coarse-grained Diffusion for Metal-Organic Framework Design
  ☆39Updated 8 months ago
• learningmatter-mit / surface-sampling
  MCMC-based algorithm for sampling surface reconstructions
  ☆23Updated 5 months ago
• learningmatter-mit / GLAMOUR
  Graph Learning over Macromolecule Representations
  ☆21Updated 2 years ago
• olsenlabmit / Polymer-Graph-Similarity
  Quantifying Pairwise Chemical Similarity for Polymers
  ☆13Updated last year
• Ramprasad-Group / psmiles
  Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint
  ☆26Updated 5 months ago
• Ramprasad-Group / polymer_knowledge_extraction
  ☆25Updated 5 months ago
• wehs7661 / boltzmann_generators
  A repository for the final project implementing/applying Boltzmann generators for Computational Statistical Physics (PHYS 7810) at CU Bou…
  ☆21Updated 2 years ago
• TUM-DAML / gemnet_tf
  GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆25Updated last year
• molmd / mispr
  A software for automating materials science computations
  ☆30Updated 3 weeks ago
• schwallergroup / chaos
  ☆18Updated 6 months ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆32Updated 2 years ago
• txie-93 / polymernet
  ☆22Updated 2 years ago
• alejandrosantanabonilla / pysoftk
  Python program for modelling and simulating polymers.
  ☆29Updated last week
• AC-BO-Hackathon / ac-bo-hackathon.github.io
  ☆10Updated last month
• aryandeshwal / BO_of_COFs
  Python code for the paper Bayesian Optimization of Nanoporous Materials.
  ☆21Updated last year
• webbtheosim / poly-topoGNN-vae
  ☆14Updated last year
• materials-data-facility / awesome-bayesian-optimization
  ☆37Updated 10 months ago
• bafgreat / mofstructure
  A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…
  ☆18Updated 3 months ago
• jschrier / SynthGPT
  Code and Data for "Large Language Models for Inorganic Synthesis Prediction"
  ☆25Updated 5 months ago
• coleygroup / polymer-chemprop-data
  Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"
  ☆19Updated 2 years ago
• lanl / Architector
  The architector python package - for 3D metal complex design. C22085
  ☆41Updated 3 weeks ago
• lamalab-org / MatText
  Text-based modeling of materials.
  ☆27Updated 2 months ago