Alternatives and similar repositories for Supramolecular_VAE

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

• 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
• kyonofx / scdp
  [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"
  ☆36Updated 10 months ago
• hspark1212 / MOFreinforce
  A Reinforcement Framework for Inverse Design of MOFs
  ☆32Updated last year
• jschrier / SynthGPT
  Code and Data for "Large Language Models for Inorganic Synthesis Prediction"
  ☆32Updated 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.
  ☆37Updated 2 years ago
• kaist-amsg / Synthesizability-PU-CGCNN
  ☆34Updated 3 years ago
• Tsotsalas-Group / MOF_Literature_Extraction
  ☆30Updated 4 years ago
• a1k12 / moleculetda
  A framework for using topological data analysis to extract structure/symmetry from scientific systems.
  ☆25Updated 3 years ago
• gomes-lab / Mat2Spec
  ☆29Updated 3 years ago
• sparks-baird / mat_discover
  A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.
  ☆44Updated last year
• TUM-DAML / gemnet_tf
  GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆27Updated 2 years ago
• CompRhys / aviary
  The Wren sits on its Roost in the Aviary.
  ☆61Updated last month
• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆45Updated 5 months ago
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆27Updated last year
• hspark1212 / chemeleon
  A text-guided diffusion model for crystal structure generation
  ☆66Updated 5 months ago
• kjappelbaum / moffragmentor
  Split a MOF into its building blocks.
  ☆24Updated 2 years ago
• hoffmannjordan / Encoding-Decoding-3D-Crystals
  "Data-Driven Approach to Encoding and Decoding 3-D Crystal Structures", Jordan Hoffmann, Louis Maestrati, Yoshihide Sawada, Jian Tang, Je…
  ☆35Updated 6 years ago
• 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
• txie-93 / polymernet
  ☆23Updated 3 years ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆27Updated last year
• mir-group / nequip-input-files
  Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivarian…
  ☆13Updated 4 months ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆79Updated 3 years ago
• danieleongari / EQeq
  Charge equilibration method for crystal structures
  ☆14Updated 2 years ago
• richardjgowers / zeoplusplus
  Mirror of http://zeoplusplus.org/
  ☆11Updated 7 years ago
• CompRhys / roost
  Representation Learning from Stoichiometry
  ☆58Updated 2 years ago
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆51Updated last year
• lrcfmd / ChemDASH
  Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments
  ☆22Updated 2 years ago
• molmd / mispr
  A software for automating materials science computations
  ☆33Updated 3 weeks 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…
  ☆18Updated last year