aimat-lab / 3DSCLinks
Repo for the paper publishing the superconductor database with 3D crystal structures.
☆19Updated 9 months ago
Alternatives and similar repositories for 3DSC
Users that are interested in 3DSC are comparing it to the libraries listed below
Sorting:
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Updated 2 years ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- Code Repository for "Direct prediction of phonon density of states with Euclidean neural network"☆27Updated 3 years ago
- 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
- A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.☆44Updated last year
- The Wren sits on its Roost in the Aviary.☆59Updated 3 weeks ago
- ☆33Updated 5 years ago
- The Element Movers Distance for chemical composition similarity☆35Updated 5 months ago
- This repository includes software for the paper "Multi-task learning for molecular electronic structure approaching coupled-cluster accur…☆24Updated 11 months ago
- ☆28Updated 3 years ago
- Materials Transformers☆25Updated 2 years ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆40Updated last year
- ☆31Updated last year
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆31Updated last year
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- Source code for generating materials with 20 space groups using PGCGM☆33Updated 2 years ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Wyckoff Inorganic Crystal Generator Framework☆22Updated 5 months ago
- Alchemical machine learning interatomic potentials☆31Updated 9 months ago
- ☆32Updated 3 years ago
- Crystal graph attention neural networks for materials prediction☆28Updated 2 years ago
- ☆10Updated 2 months ago
- Active Learning for Machine Learning Potentials☆56Updated 3 weeks ago
- AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch☆60Updated 2 years ago
- Generative deep learning model for inorganic materials☆18Updated 2 years ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆35Updated 8 months ago
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆12Updated 3 weeks ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆39Updated 3 weeks ago
- A software for automating materials science computations☆31Updated 2 months ago
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year