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1. awesome-materials-informatics awesome-materials-informatics Public

   Forked from tilde-lab/awesome-materials-informatics

   Curated list of known efforts in materials informatics, i.e. in modern materials science

2. awesome-matchem-datasets awesome-matchem-datasets Public

   Forked from blaiszik/awesome-matchem-datasets

3. ShotgunCSP ShotgunCSP Public

   Forked from TsumiNa/ShotgunCSP

   A Python package designed to solve the crystal structure prediction (CSP) problem using a non-iterative, single-shot screening framework.

   Python

4. SLICES SLICES Public

   Forked from xiaohang007/SLICES

   SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS

   Python

5. LOPOSTER LOPOSTER Public

   Forked from WangYiXu92/LOPOSTER

   A LOBSTER's postprocessor that can automatically plot the output from Local-Orbital Basis Suite Towards Electronic-Structure Reconstruction (available via http://cohp.de/)

6. CO2RR-inverse-design CO2RR-inverse-design Public

   Forked from szl666/CO2RR-inverse-design

   The code used in the work “Inverse Design of Promising Alloys for Electrocatalytic CO2 Reduction via Generative Graph Neural Networks Combined with Bird Swarm Algorithm”

   Python