Solve the N-D time-independent Schrödinger equation for a single particle.
☆10Nov 24, 2019Updated 6 years ago
Alternatives and similar repositories for Brooglie
Users that are interested in Brooglie are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆36Nov 2, 2021Updated 4 years ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆13Feb 20, 2026Updated 3 months ago
- Calculates self-consistent Fermi level given defect formation energies and the density of states.☆14Jan 15, 2020Updated 6 years ago
- ☆24Jan 20, 2025Updated last year
- Julia codes to play with Phonons☆24Nov 7, 2018Updated 7 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.
- materials science related animations☆13Jan 9, 2025Updated last year
- Julia package to compute trap-assisted electron and hole capture in semiconductors☆57Apr 23, 2026Updated last month
- Feynman's variational path-integral model for the Fröhlich polaron. Calculates temperature dependent polaron mobilities, and other polaro…☆33Updated this week
- Free energy calculators by Bayesian-inspired nested sampling and other integration techniques☆23Apr 30, 2026Updated 3 weeks ago
- Python package to interact with high-dimensional representations of the chemical elements☆51May 3, 2026Updated 3 weeks ago
- NequIP extension package that adapts the Allegro equivariant GNN architecture to predict the electric response of materials☆38Mar 19, 2026Updated 2 months ago
- A python based, MPI enabled, Monte-Carlo calculation of 2D system using Metropolis algorithm.☆37Dec 26, 2021Updated 4 years ago
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆20Mar 13, 2023Updated 3 years ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆50May 6, 2024Updated 2 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- PyDiatomic solves the time-independent coupled-channel Schroedinger equation using the Johnson renormalized Numerov method. This is very …☆16Dec 31, 2025Updated 4 months ago
- Transition Dipole Moments from VASP WAVECAR☆25Oct 2, 2022Updated 3 years ago
- Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)☆19May 16, 2026Updated last week
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆86May 11, 2026Updated 2 weeks ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆35Aug 19, 2022Updated 3 years ago
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Nov 8, 2022Updated 3 years ago
- Design space subset estimation using Bayesian algorithm execution with sklearn GP models☆25Nov 3, 2024Updated last year
- Post-processing of electron-phonon coupling calculations from Abinit☆16Jan 6, 2021Updated 5 years ago
- ☆51Updated this week
- 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.
- ☆14Aug 23, 2025Updated 9 months ago
- A pymatgen addon for parsing Quantum ESPRESSO files☆32Nov 30, 2024Updated last year
- Dealing with slabs for first principles calculations of surfaces☆69Sep 17, 2023Updated 2 years ago
- Hefei-NAMD is an ab initio non-adiabatic molecular dynamics program based on time-dependent density-functional theory and surface hopping…☆32Mar 29, 2023Updated 3 years ago
- Phonon anharmonicity analysis from molecular dynamics☆141Apr 14, 2026Updated last month
- Accurate and fast tight-binding calculations, using pre-fit coefficients and three-body terms.☆36May 4, 2026Updated 3 weeks ago
- This is a simple handbook for GPGPU computing☆29Apr 17, 2025Updated last year
- VASP Integrated Supporting Environment☆27May 14, 2026Updated last week
- Material of the seminar "Julia for Materials Modelling"☆30Jun 23, 2023Updated 2 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- A collection of structures, force constants and phonon data obtained from first-principles calculations☆41Sep 13, 2020Updated 5 years ago
- Implementation for computing nonradiative recombination rates in semiconductors☆52Nov 6, 2025Updated 6 months ago
- A Julia package for consensus-based optimisation☆16Apr 20, 2026Updated last month
- A code for generating irreducible site-occupancy configurations☆55Dec 19, 2023Updated 2 years ago
- GAIA automates the generation of reactive MLIP datasets for atomistic simulations.☆28Nov 20, 2025Updated 6 months ago
- 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
- AiiDA plugin for the Wannier90 code☆12May 10, 2024Updated 2 years ago