whu-maple / ml-for-band-structure-predictionView external linksLinks
The PyTorch implementation of ML framework for predicting band structure, taking an example of graphene nanoribbon systems.
☆11Oct 6, 2022Updated 3 years ago
Alternatives and similar repositories for ml-for-band-structure-prediction
Users that are interested in ml-for-band-structure-prediction are comparing it to the libraries listed below
Sorting:
- Analysing molecular dynamics simulations of crystalline materials using site occupations☆18Jan 17, 2026Updated last month
- Topological analysis for Li local space, site, pathway in crystal structures☆14Jan 21, 2020Updated 6 years ago
- Data relevant to the article "Machine learning determination of atomic dynamics at grain boundaries" https://arxiv.org/abs/1803.01416☆11Oct 2, 2018Updated 7 years ago
- Codes for translating structural defects to atomic properties☆14Sep 12, 2022Updated 3 years ago
- PyTorch/PyG implementation of M3GNet☆11Sep 11, 2023Updated 2 years ago
- An attention-based deep neural network for thermoelectric transport properties☆17Apr 5, 2023Updated 2 years ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆15Dec 19, 2025Updated last month
- Heterogeneous relational message passing networks (HermNet)☆14Oct 10, 2022Updated 3 years ago
- Collective atomic modulation analysis with irreducible space-group representation☆18Feb 9, 2026Updated last week
- Predict materials properties using only the composition information!☆17Jun 4, 2025Updated 8 months ago
- Technical software application for creating tight-binding Hamiltonian from DFT results☆21Aug 5, 2023Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆44Feb 24, 2025Updated 11 months ago
- ☆20Oct 18, 2022Updated 3 years ago
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆21Nov 20, 2024Updated last year
- Python python toolset for Structure-Informed Property and Feature Engineering with Neural Networks. It offers unique advantages through (…☆24Jan 20, 2026Updated 3 weeks ago
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆20Mar 13, 2023Updated 2 years ago
- Python scripts for plot band structure from Quantum Espresso (pwscf) bands.x output files☆21May 17, 2024Updated last year
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Nov 8, 2022Updated 3 years ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆26Jul 5, 2022Updated 3 years ago
- A universal ML model to predict molecular dynamics trajectories with long time steps☆35Jan 23, 2026Updated 3 weeks ago
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆36Updated this week
- Random symmetric initialization of crystals☆25Jan 6, 2018Updated 8 years ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆27May 25, 2023Updated 2 years ago
- Repository to host supporting information and code samples for Accelerated DFT☆37Apr 29, 2025Updated 9 months ago
- All-in-one open-source platform for enterprise-grade multi-tenant and multi-tier SaaS Services development☆34Updated this week
- Utility for applying the distortion symmetry method.☆28Feb 21, 2024Updated last year
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆31Nov 11, 2023Updated 2 years ago
- Creating elastic structures using LAMMPS☆12Jan 30, 2023Updated 3 years ago
- Flow matching for accelerated simulation of atomic transport☆57Oct 17, 2025Updated 4 months ago
- The Element Movers Distance for chemical composition similarity☆36Mar 21, 2025Updated 10 months ago
- Extended DeepH (xDeepH) method for magnetic materials.☆40Jun 14, 2023Updated 2 years ago
- ☆15Jun 13, 2023Updated 2 years ago
- This package contains a few programs to study band topology based on the Wannier tight-binding model.☆11May 30, 2021Updated 4 years ago
- BERTOS: transformer for oxidation state prediction☆15Apr 18, 2025Updated 9 months ago
- Theoretical modelling of doping effects and magnetic field effects on the quantum transport in Graphene.☆14Mar 29, 2013Updated 12 years ago
- Python code for solving the tight-binding mean field Hubbard hamiltonian☆13Jun 4, 2023Updated 2 years ago
- Lennard-Jones Molecular Dynamics for beginners☆15Sep 20, 2021Updated 4 years ago
- This code deals with MD trajectory from VASP. It calculates lattice parameters, RMSD, and coordination number and also generates .xyz out…☆11Oct 11, 2021Updated 4 years ago
- Continual Resilient (CoRe) Optimizer for PyTorch☆11Jun 10, 2024Updated last year