Full public release of large scale and linear scaling DFT code CONQUEST
☆122Jun 25, 2026Updated this week
Alternatives and similar repositories for CONQUEST-release
Users that are interested in CONQUEST-release are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A python package to compute zero-field-splitting tensors for molecules and spin quantum bits in semiconductors.☆14Mar 30, 2020Updated 6 years ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆33Jun 19, 2026Updated last week
- ☆13Nov 16, 2022Updated 3 years ago
- A Basic Symmetry Module (Python)☆17Feb 21, 2026Updated 4 months ago
- This code contributes to predict any properties (heat of formation and crystal data) from a DFT learning database by a supervised machine…☆10Aug 25, 2021Updated 4 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- This is the official GPL repository of the yambo code☆132Apr 29, 2026Updated 2 months ago
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆108May 23, 2026Updated last month
- VASP Convergence Testing (for Energy & Dielectric Constants)☆59May 23, 2026Updated last month
- many-body perturbation theory without empty states☆12Jul 6, 2018Updated 7 years ago
- APEX: Alloy Properties EXplorer using simulations☆45Jun 22, 2026Updated last week
- DFTB+ general package for performing fast atomistic simulations☆430Updated this week
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 8 months ago
- Accelerating Defect Prediction in Semiconductors Using Graph Neural Networks☆15Dec 9, 2024Updated last year
- A python library for calculating materials properties from the PES☆145Jun 22, 2026Updated last week
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- A lightweight python package for reading and writing VASP ML_AB files☆46Feb 24, 2025Updated last year
- Ab initio simulator for thermal transport and lattice anharmonicity☆198Jun 24, 2026Updated last week
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆262Jun 23, 2026Updated last week
- ☆21Sep 19, 2025Updated 9 months ago
- A Python library for electronic structure pre/post-processing☆215Jan 29, 2026Updated 5 months ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- Official repository of the Wannier90 code☆327Updated this week
- python workflow for GW-BSE calculation☆31Jun 16, 2023Updated 3 years ago
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆80Jun 12, 2026Updated 2 weeks ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Phonon code☆482Updated this week
- Heavyweight plotting tools for ab initio calculations☆252Apr 9, 2026Updated 2 months ago
- A code to generate atomic structure with symmetry☆379Jun 11, 2026Updated 2 weeks ago
- MPI Fortran type inference☆20Jan 23, 2024Updated 2 years ago
- An AiiDA plugin for dynamically defining workflows using Python functions☆18Jun 10, 2022Updated 4 years ago
- Python scripts to investigate the phonon transport for perfect crystal on the basis of NEGF theory☆24Jun 23, 2020Updated 6 years ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆68Apr 26, 2026Updated 2 months ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated last year
- The quasiparticle self-consistent GW method in the PMT method (LAPW+LMTO+Lo).☆36Jun 7, 2026Updated 3 weeks ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- WanTiBEXOS code repository☆18Jun 6, 2026Updated 3 weeks ago
- A trainable Binary Quadratic Model (BQM) as a Factorization Machine (FM)☆27Mar 1, 2023Updated 3 years ago
- quick analysis of vasp calculation☆38Jun 7, 2024Updated 2 years ago
- Suite of Python scripts for Perturbo testing and postprocessing☆17Oct 2, 2025Updated 8 months ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- Corrections for formation energy and eigenvalues for charged defect simulations☆15Apr 18, 2023Updated 3 years ago
- Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation☆20Dec 31, 2025Updated 6 months ago