Alternatives and similar repositories for polymernet

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

• zhenpengyao / Supramolecular_VAE
  ☆35Updated 4 months ago
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆87Updated 2 years ago
• ML-Materials-Standards / ml-materials-checklist
  ☆34Updated last year
• sparks-baird / matbench-genmetrics
  Generative materials benchmarking metrics, inspired by guacamol and CDVAE.
  ☆40Updated last year
• 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.
  ☆38Updated 2 years ago
• txie-93 / gdynet
  Unsupervised learning of atomic scale dynamics from molecular dynamics.
  ☆85Updated 4 years ago
• gomes-lab / Mat2Spec
  ☆29Updated 3 years ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆85Updated 3 years ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆63Updated last week
• CompRhys / aviary
  The Wren sits on its Roost in the Aviary.
  ☆61Updated last month
• uf3 / uf3
  UF3: a python library for generating ultra-fast interatomic potentials
  ☆70Updated 8 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…
  ☆31Updated 5 years ago
• ACEsuit / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆52Updated 3 weeks 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
• MilesZhao / PGCGM
  Source code for generating materials with 20 space groups using PGCGM
  ☆34Updated 3 years ago
• nec-research / alebrew
  Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".
  ☆21Updated last year
• kaist-amsg / Composition-Conditioned-Crystal-GAN
  Composition-Conditioned Crystal GAN pytorch code
  ☆42Updated 3 years ago
• BingqingCheng / ML-in-chemistry-101
  The course materials for "Machine Learning in Chemistry 101"
  ☆84Updated 5 years ago
• imagdau / aseMolec
  ☆32Updated last week
• hspark1212 / MOFreinforce
  A Reinforcement Framework for Inverse Design of MOFs
  ☆34Updated last year
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆27Updated 2 years ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆53Updated 3 years ago
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆137Updated last week
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆56Updated 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
  ☆46Updated 3 weeks ago
• richardjgowers / zeoplusplus
  Mirror of http://zeoplusplus.org/
  ☆13Updated 7 years ago
• lanl / Architector
  The architector python package - for 3D metal complex design. C22085
  ☆80Updated 2 weeks ago
• lanl / ALF
  A framework for performing active learning for training machine-learned interatomic potentials.
  ☆39Updated 3 months ago
• SimonEnsemble / PoreMatMod.jl
  a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…
  ☆20Updated last year
• sparks-baird / mat_discover
  A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.
  ☆45Updated last year