Projects

Codes

Crystal symmetry

• crystal-symmetry-primer: Lecture note for crystal symmetry and space group
• spgrep: On-the-fly generator of space-group irreducible representations
• spgrep-modulation: Collective atomic modulation analysis with irreducible space-group representation
• spinspg: Python package for detecting spin space group on top of spglib

Atomistic modeling

• dsenum: Enumerate derivative structures for primitive multilattice
• atomman-gb: Grain-boundary generator with Atomman
• nvc: nglview wrapper for crystal structure
• jax-xtal: An unofficial jax/haiku implementation of Crystal Graph Convolutional Neural Networks (CGCNN)
• torch-m3gnet: PyTorch/PyG implementation of M3GNet

Others

• hsnf: Compute Hermite normal form and Smith normal form with transformation matrices
• pyzdd: Python wrapper to TdZdd
• tensor-factorization-using-auxiliary-information: A python implementation of Narita, A., Hayashi, K., Tomioka, R., & Kashima, H. (n.d.). Tensor Factorization Using Auxiliary Information, 501–516.

OSS contributions

• Spglib [PRs] (developer)
• Pymatgen [PRs] (contributor)
• AiiDA-VASP [PRs] (contributor)
• Atomman[PRs] (contributor)
• TensorLy [PR] (contributor)