Alternatives and similar repositories for 3DSC

Users that are interested in 3DSC are comparing it to the libraries listed below

• gomes-lab / Mat2Spec
  ☆29Updated 3 years ago
• lrcfmd / ChemDASH
  Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments
  ☆22Updated 2 years ago
• zhantaochen / phonondos_e3nn
  Code Repository for "Direct prediction of phonon density of states with Euclidean neural network"
  ☆28Updated 3 years ago
• CompRhys / aviary
  The Wren sits on its Roost in the Aviary.
  ☆61Updated 2 months ago
• sparks-baird / mat_discover
  A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.
  ☆45Updated last year
• zhenpengyao / Supramolecular_VAE
  ☆34Updated 3 months ago
• TRI-AMDD / piro
  Software for evaluating pareto-optimal synthesis pathways
  ☆25Updated last year
• lrcfmd / ElMD
  The Element Movers Distance for chemical composition similarity
  ☆36Updated 9 months ago
• sparks-baird / matbench-genmetrics
  Generative materials benchmarking metrics, inspired by guacamol and CDVAE.
  ☆41Updated last year
• ppdebreuck / modnet
  MODNet: a framework for machine learning materials properties
  ☆103Updated 7 months ago
• CederGroupHub / SynthesisSimilarity
  ☆33Updated 2 years ago
• CumbyLab / gridrdf
  Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…
  ☆12Updated 2 years ago
• RaymondZhurm / WyCryst
  Wyckoff Inorganic Crystal Generator Framework
  ☆26Updated 9 months ago
• AIforGreatGood / charge3net
  [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials
  ☆67Updated 10 months ago
• usnistgov / jarvis_leaderboard
  A large scale benchmark of materials design methods: https://www.nature.com/articles/s41524-024-01259-w
  ☆72Updated last month
• jschrier / SynthGPT
  Code and Data for "Large Language Models for Inorganic Synthesis Prediction"
  ☆32Updated last year
• ulissigroup / amptorch
  AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch
  ☆61Updated 2 years ago
• richardjgowers / zeoplusplus
  Mirror of http://zeoplusplus.org/
  ☆12Updated 7 years ago
• sudarshanv01 / coeffnet
  Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.
  ☆12Updated last year
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆63Updated last month
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆50Updated last year
• wengroup / matten
  MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials
  ☆44Updated last week
• hyllios / CGAT
  Crystal graph attention neural networks for materials prediction
  ☆28Updated 2 years ago
• kaist-amsg / Composition-Conditioned-Crystal-GAN
  Composition-Conditioned Crystal GAN pytorch code
  ☆43Updated 3 years ago
• CederGroupHub / s4
  Solid-state synthesis science analyzer. Thermo, features, ML, and more.
  ☆26Updated 3 years ago
• lrcfmd / ipcsp
  Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings
  ☆48Updated 2 years ago
• antoniuk1 / SynthNN
  ☆18Updated 2 years ago
• zhengl0217 / Perovskite-Electronic-Structure-Feature-Python
  Supporting materials for "An Adaptive Machine Learning Strategy for Accelerating Discovery of Perovskite Electrocatalysts".
  ☆28Updated 6 years ago
• kaist-amsg / Synthesizability-PU-CGCNN
  ☆35Updated 3 years ago
• lrcfmd / ICSDClient
  A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…
  ☆21Updated last year