ncfrey / pytopomatLinks
Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.
☆30Updated 4 years ago
Alternatives and similar repositories for pytopomat
Users that are interested in pytopomat are comparing it to the libraries listed below
Sorting:
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆24Updated last year
- ☆30Updated 5 years ago
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆82Updated this week
- ☆21Updated 5 years ago
- Lecture materials for: Ab initio methods in solid state physics.☆21Updated 7 months ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆28Updated last month
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆30Updated last year
- Point symmetry analysis tool for theoretical chemistry objects☆20Updated 4 months ago
- ☆52Updated this week
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- Official Repository of the Optados code☆22Updated 3 months ago
- Tutorials showcasing various capabilities of Libra☆23Updated last week
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆19Updated 2 years ago
- Modeling and Crystallographic Utilities☆50Updated 2 years ago
- ☆40Updated this week
- python workflow toolkit☆40Updated this week
- A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures☆44Updated 3 weeks ago
- high dimensional neural network potential☆22Updated 2 years ago
- ☆18Updated 6 years ago
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆33Updated 3 years ago
- ☆23Updated last year
- Some examples of using pymatgen code☆23Updated 9 months ago
- Band alignment plotting tool☆25Updated 3 months ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆34Updated this week
- New version of dft-book for Quantum Espresso☆45Updated 5 years ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆100Updated this week
- Python tool to manipulate Gaussian cube files☆44Updated 2 years ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆27Updated 3 years ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated last month