DFT-FE: Real-space DFT calculations using Finite Elements
☆158May 21, 2026Updated 2 weeks ago
Alternatives and similar repositories for dftfe
Users that are interested in dftfe 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 minimalistic atomic Density Functional Theory (DFT) code☆150Apr 15, 2026Updated last month
- Plane wave density functional theory using Julia programming language☆122Jun 1, 2026Updated last week
- ☆51May 21, 2026Updated 2 weeks ago
- A research-grade quantum chemistry program written in Julia☆68Apr 7, 2021Updated 5 years ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 7 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- plane wave basis set density functional thoery code☆19Mar 29, 2026Updated 2 months ago
- Routines for Radial Integration of Dirac, Schrödinger, and Poisson Equations☆85Jan 2, 2025Updated last year
- SPMS table of pseudopotentials☆22Jan 22, 2023Updated 3 years ago
- A computational framework to automate point defect calculations☆38Jun 5, 2018Updated 8 years ago
- DFTB+ general package for performing fast atomistic simulations☆427Jun 1, 2026Updated last week
- Finite element methods for electronic structure calculations on small systems☆42Oct 26, 2025Updated 7 months ago
- MGmol is a scalable O(N) First-Principles Molecular Dynamics code that is capable of performing large-scale electronics structure calcula…☆45Jun 2, 2026Updated last week
- Density-functional toolkit☆525May 13, 2026Updated 3 weeks ago
- Learning how to code a package for solving simple Hartree-Fock electronic structure calculations.☆22Jun 12, 2020Updated 5 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Analysis of quantum chemical interactions in molecules and solids.☆119Updated this week
- Many-Body Perturbation solvers for Green project☆15May 26, 2026Updated 2 weeks ago
- The exciting code is a powerful open-source DFT package targeted to scientific developers and users that need a modern and adaptable plat…☆69Jan 31, 2026Updated 4 months ago
- Kohn-Sham Python-based inversion Evaluation Software☆16Dec 22, 2021Updated 4 years ago
- dataset augmentation for atomistic machine learning☆24Nov 21, 2025Updated 6 months ago
- Finite Element Solvers for Atomic Structure Calculations☆11Apr 10, 2026Updated last month
- ☆42Jun 1, 2026Updated last week
- soliDMFT allows to perform charge self-consistent DFT+DMFT calculations by utilizing the triqs library and VASP.☆15Jul 26, 2022Updated 3 years ago
- ComDMFT is an ab initio code for simulating correlated quantum materials with crystalline symmetry. It combines the LQSGW code's DFT or …☆35Dec 7, 2023Updated 2 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- An open-source C++ software for efficient nanoscale quantum transport simulations☆10Sep 21, 2019Updated 6 years ago
- atomate2 is a library of computational materials science workflows☆315Jun 1, 2026Updated last week
- PRISMS-PF: An Open-Source Phase-Field Modeling Framework☆330Jun 2, 2026Updated last week
- Accurate and fast tight-binding calculations, using pre-fit coefficients and three-body terms.☆36May 26, 2026Updated 2 weeks ago
- Draft for my book about implementing density functional theory☆20Mar 18, 2026Updated 2 months ago
- A python library for calculating materials properties from the PES☆143Updated this week
- Hartree-Fock Python☆20Jan 14, 2023Updated 3 years ago
- ☆13Feb 14, 2025Updated last year
- Python package for uncertainty quantification in CALPHAD☆12Dec 2, 2024Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Fitting thermodynamic models with pycalphad - https://doi.org/10.1557/mrc.2019.59☆84Updated this week
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆19May 17, 2021Updated 5 years ago
- A real-space DFT code☆16Dec 4, 2020Updated 5 years ago
- 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☆20Dec 31, 2025Updated 5 months ago
- Alchemical machine learning interatomic potentials☆35Nov 8, 2024Updated last year
- Unfolding the band structure of a supercell obtained with VASP☆25Dec 28, 2022Updated 3 years ago