Python-native(ish) implementation of Grimme's DFT-D3(BJ) correction for use in Atomic Simulation Environment (ASE)
☆10Aug 23, 2019Updated 7 years ago
Alternatives and similar repositories for ased3
Users that are interested in ased3 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- This repository gathers the NNAIMGUI code along with some instructions and readme files.☆10Mar 22, 2024Updated 2 years ago
- DFT-D3 interface☆12Apr 3, 2023Updated 3 years ago
- ☆13May 28, 2026Updated 4 months ago
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Feb 17, 2023Updated 3 years 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.
- Threaded implementation of grid-based Bader charge analysis.☆18Oct 19, 2023Updated 3 years ago
- Vibrations - a Python Code for Anharmonic Theoretical Vibrational Spectroscopy☆11Sep 28, 2026Updated 3 weeks ago
- bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi s…☆17Aug 31, 2026Updated last month
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆93May 11, 2026Updated 5 months ago
- ⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode ma…☆35Oct 1, 2026Updated 3 weeks ago
- quantum chemistry common driver and databases☆16Dec 6, 2022Updated 3 years ago
- A high performance mapping class to construct ElM2D plots from large datasets of inorganic compositions.☆10Oct 8, 2026Updated 2 weeks ago
- Extended conductor-like polarizable continuum solvation model☆26Aug 24, 2026Updated last month
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Jul 4, 2026Updated 3 months 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.
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆13Oct 12, 2026Updated last week
- Visualizations☆14Jan 10, 2022Updated 4 years ago
- Python code for generating all the possible molecules starting from a chemical formula☆10Dec 25, 2023Updated 2 years ago
- Calculates the pair distribution function (PDF) of a POSCAR file.☆12Mar 7, 2016Updated 10 years ago
- Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intens…☆42Oct 8, 2026Updated 2 weeks ago
- Encoding chemistry to interpret crystallographic data☆30Oct 13, 2026Updated last week
- Molecular kaleidoscope☆15Apr 11, 2018Updated 8 years ago
- A general parser for VASP☆16Updated this week
- Library first implementation of the D3 dispersion correction☆87Oct 15, 2026Updated last week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆12Mar 2, 2022Updated 4 years ago
- FLOSIC code is used for performing self-interaction corrected (SIC) density functional approximation calculations. Fermi Löwdin orbital i…☆17Sep 11, 2025Updated last year
- Tight Binding Machine Learning Toolkit☆47Dec 2, 2025Updated 10 months ago
- Direct-to-SVG small molecule drawer.☆34Feb 17, 2025Updated last year
- Geometric analysis of crystal structures☆16Jun 16, 2022Updated 4 years ago
- ☆24Aug 23, 2026Updated last month
- cif2cell compatible with Python 3+☆12Sep 30, 2022Updated 4 years ago
- Fast continuum solvation based on domain decomposition☆33Oct 6, 2026Updated 2 weeks ago
- Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation☆20Dec 31, 2025Updated 9 months 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.
- Minimum-strain symmetrization of Bravais lattices☆18May 14, 2020Updated 6 years ago
- Phonons from ML force fields☆24Mar 22, 2026Updated 7 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆34Oct 21, 2024Updated 2 years ago
- Predict materials properties using only the composition information!☆18Jun 4, 2025Updated last year
- A 3D Molecular Generation Framework for Data-driven Molecular Applications.☆20Sep 28, 2026Updated 3 weeks ago
- A Python module for fast computation of 2D and 3D radial distribution functions (RDFs).☆33Aug 4, 2026Updated 2 months ago
- Electronegativity equilibration model for atomic partial charges☆26Updated this week