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A LaTeX template for Master/PhD Thesis of NUDT
This add-on to pymatgen provides tools for analyzing diffusion in materials.
An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]
Open source platform for the machine learning lifecycle
[ICLR 2025] SimXRD-4M: Big Simulated X-ray Diffraction Data and Crystalline Symmetry Classification Benchmark
DeepSeekMath: Pushing the Limits of Mathematical Reasoning in Open Language Models
DeepSeek Coder: Let the Code Write Itself
DeepSeek LLM: Let there be answers
Public repo for "Towards End-to-End Electron Density Field Generation for Powder Crystallography: A Deep Learning Approach"
This is the source code of CubicGAN generating cubic crystal structures using improved WGAN.
Composition-Conditioned Crystal GAN pytorch code
Software for evaluating pareto-optimal synthesis pathways
Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project led by @mattmcdermott (formerly at Berkeley Lab).
🧑🏫 60+ Implementations/tutorials of deep learning papers with side-by-side notes 📝; including transformers (original, xl, switch, feedback, vit, ...), optimizers (adam, adabelief, sophia, ...), ga…
💥 Fast State-of-the-Art Tokenizers optimized for Research and Production
A Large Language Model of the CIF format for Crystal Structure Generation
本项目旨在分享大模型相关技术原理以及实战经验（大模型工程化、大模型应用落地）
A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP