Alternatives and similar repositories for polymernet

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

• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆53Updated 3 years ago
• zhenpengyao / Supramolecular_VAE
  ☆33Updated 5 years ago
• nec-research / alebrew
  Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".
  ☆21Updated 10 months ago
• sparks-baird / matbench-genmetrics
  Generative materials benchmarking metrics, inspired by guacamol and CDVAE.
  ☆40Updated last year
• m-k-S / awesome-machine-learning-atomistic-simulation
  An overview of literature that discusses the use of machine learning for atomistic simulations
  ☆45Updated 2 years ago
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆82Updated 2 years ago
• davkovacs / BOTNet-datasets
  This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.
  ☆19Updated 3 years ago
• sparks-baird / xtal2png
  Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.
  ☆37Updated last year
• TRI-AMDD / htp_md
  Shared repo for trajectory analysis and infrastructure development
  ☆21Updated last year
• ML-Materials-Standards / ml-materials-checklist
  ☆34Updated 10 months ago
• Ramprasad-Group / ML-DFT
  Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.
  ☆21Updated 11 months ago
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆48Updated 11 months ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆78Updated 3 years ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆56Updated 2 weeks ago
• txie-93 / gdynet
  Unsupervised learning of atomic scale dynamics from molecular dynamics.
  ☆81Updated 3 years ago
• CompRhys / aviary
  The Wren sits on its Roost in the Aviary.
  ☆59Updated 3 weeks ago
• lanl / Architector
  The architector python package - for 3D metal complex design. C22085
  ☆65Updated 3 weeks ago
• argonne-lcf / active-learning-md
  Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…
  ☆28Updated 3 years ago
• usnistgov / jarvis_leaderboard
  A large scale benchmark of materials design methods: https://www.nature.com/articles/s41524-024-01259-w
  ☆70Updated this week
• uf3 / uf3
  UF3: a python library for generating ultra-fast interatomic potentials
  ☆68Updated 2 months ago
• BingqingCheng / ab-initio-thermodynamics-of-water
  “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…
  ☆27Updated 5 years ago
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆47Updated 2 months ago
• kaist-amsg / Composition-Conditioned-Crystal-GAN
  Composition-Conditioned Crystal GAN pytorch code
  ☆43Updated 3 years ago
• WMD-group / ElementEmbeddings
  Python package to interact with high-dimensional representations of the chemical elements
  ☆44Updated this week
• libAtoms / workflow
  python workflow toolkit
  ☆43Updated 2 weeks ago
• hspark1212 / chemeleon
  A text-guided diffusion model for crystal structure generation
  ☆62Updated 3 months ago
• imagdau / Tutorials
  Collection of Tutorials on Machine Learning Interatomic Potentials
  ☆19Updated last year
• RaymondZhurm / WyCryst
  Wyckoff Inorganic Crystal Generator Framework
  ☆22Updated 5 months ago
• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆44Updated 2 months ago
• BingqingCheng / ML-in-chemistry-101
  The course materials for "Machine Learning in Chemistry 101"
  ☆80Updated 4 years ago