Curatable database for experimental and theoretical data on solid materials.
☆13Sep 21, 2025Updated 5 months ago
Alternatives and similar repositories for MatD3
Users that are interested in MatD3 are comparing it to the libraries listed below
Sorting:
- Creating elastic structures using LAMMPS☆12Jan 30, 2023Updated 3 years ago
- Electro-Chemical Optimizer☆12Apr 3, 2025Updated 10 months ago
- Molar is a database management to make it easy to store experiment whether computational or not☆11Jul 15, 2022Updated 3 years ago
- Projected Electronic Bands in Quantum Espresso☆15Oct 21, 2025Updated 4 months ago
- Calculating electron-phonon couplings with DFTB.☆10Feb 20, 2026Updated last week
- Tools required to calculate the SLME of materials☆13Aug 28, 2024Updated last year
- Corrections for formation energy and eigenvalues for charged defect simulations☆14Apr 18, 2023Updated 2 years ago
- Probabilistic machine learning for reconstruction and parametrization of electronic band sturcture from photoemission spectroscopy data☆14Nov 5, 2025Updated 3 months ago
- Based on the classical lattice model (Heisenberg, XY, XYZ, etc.), code Ether has been developed to study the thermodynamics of ANY CRYST…☆17Updated this week
- The thermal conductivity of a molecular dynamics system is calculated using the Green-Kubo fluctuation Dissipation Theorem☆14Feb 11, 2021Updated 5 years ago
- Restructure single parabolic band(RSPB) model used for thermoelectricity☆10Jul 25, 2025Updated 7 months ago
- Electron-phonon averaged approximation☆11Jun 30, 2025Updated 8 months ago
- Calculate 3rd order elastic constant.☆13Mar 23, 2025Updated 11 months ago
- polypy - Analysis Tools for Solid State Molecular Dynamics and Monte Carlo Trajectories☆13Mar 4, 2021Updated 4 years ago
- React components integrating OpenChemLib☆14Updated this week
- band unfolding using quantum espresso☆12Jul 7, 2023Updated 2 years ago
- python interface to isotropy☆15Aug 12, 2020Updated 5 years ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Dec 22, 2023Updated 2 years ago
- Installation steps for various programs like VASP, LAMMPS, Quantum Espresso, Siesta in parallel☆16Jul 26, 2020Updated 5 years ago
- Set of Kohn-Sham DFT inputs (CASTEP format) for which the SCF iterations are difficult to converge☆13Aug 14, 2019Updated 6 years ago
- Magnetic critical temperature Calculator☆18Apr 2, 2024Updated last year
- Wannier-orbital Basis Suite Towards Electronic-Structure Reconstruction☆15Sep 5, 2023Updated 2 years ago
- Effective mass calculation with DFT☆16Jan 20, 2026Updated last month
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆40Aug 12, 2024Updated last year
- Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation☆19Dec 31, 2025Updated 2 months ago
- Software to calculate magnetostriction coefficients and magnetoelastic constants☆19Aug 2, 2023Updated 2 years ago
- ⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode ma…☆35Feb 1, 2026Updated last month
- (inactive) A web application client for chemical data analysis and visualization.☆17Jun 22, 2022Updated 3 years ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Dec 18, 2022Updated 3 years ago
- Chemoinformatics toolkit with support for inorganic molecules☆45Oct 9, 2025Updated 4 months ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆22Apr 30, 2025Updated 10 months ago
- Tutorial for Wannier2022☆16Feb 22, 2026Updated last week
- Draft for my book about implementing density functional theory☆20Apr 2, 2025Updated 10 months ago
- Common NLP (text mining) tools for materials science and chemistry, for groups at Lawrence Berkeley National Lab (LBNL) and beyond.☆22Jul 8, 2022Updated 3 years ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆84May 15, 2025Updated 9 months 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
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆21Dec 5, 2021Updated 4 years ago
- kMap.py is a python based program for simulation and data analysis in photoemission tomography.☆23Aug 29, 2025Updated 6 months ago