Qball (also known as qb@ll) is a first-principles molecular dynamics code that is used to compute the electronic structure of atoms, molecules, solids, and liquids within the Density Functional Theory (DFT) formalism. It is a fork of the Qbox code by Francois Gygi.
☆46Feb 16, 2024Updated 2 years ago
Alternatives and similar repositories for qball
Users that are interested in qball are comparing it to the libraries listed below
Sorting:
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆14Feb 24, 2026Updated last week
- Embedding module for VASP and tools for its use.☆10Feb 20, 2025Updated last year
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆23Feb 3, 2025Updated last year
- ☆11Jan 5, 2022Updated 4 years ago
- QXMD: Non-adiabatic Quantum Molecular Dynamics Simulation Engine☆14Jun 5, 2024Updated last year
- Point symmetry analysis tool for theoretical chemistry objects☆21Dec 2, 2025Updated 3 months ago
- PROGRESS: Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver.☆27Updated this week
- GW100 data repository and post processing tools☆14Dec 16, 2025Updated 2 months ago
- Plane Wave Density Functional Theory Code for the GPU☆12Jan 23, 2015Updated 11 years ago
- Generate isosurface from density data☆14May 11, 2025Updated 9 months ago
- Soprano - a Python library to crack crystals!☆12Feb 25, 2026Updated last week
- ☆12Feb 28, 2020Updated 6 years ago
- A framework to treat strongly correlated materials using beyond-DFT methods☆25Dec 1, 2020Updated 5 years ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆20Feb 13, 2026Updated 2 weeks ago
- Software to calculate magnetostriction coefficients and magnetoelastic constants☆19Aug 2, 2023Updated 2 years ago
- Density matrix embedding theory for periodic systems☆18Dec 3, 2021Updated 4 years ago
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated last year
- Open Source Exascale Quantum Chemistry Software☆30Feb 3, 2026Updated last month
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆55Feb 19, 2026Updated last week
- PyDEF 2.0 is a scientific program. It is a post-treatment software for ab-initio calculations performed with the Vienna Ab-Initio Simulat…☆17May 9, 2019Updated 6 years ago
- The Orthogonalized Linear Combination of Atomic Orbitals package.☆25Updated this week
- Topological Analysis for Molecular Systems☆17Feb 7, 2019Updated 7 years ago
- A modular electronic structure theory code☆21Aug 11, 2018Updated 7 years ago
- MultiResolution Chemistry☆40Feb 24, 2026Updated last week
- This code deals with MD trajectory from VASP. It calculates lattice parameters, RMSD, and coordination number and also generates .xyz out…☆11Oct 11, 2021Updated 4 years ago
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆18Dec 8, 2022Updated 3 years ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆22Oct 15, 2024Updated last year
- Quantum Chemistry Laboratory package☆20Jun 22, 2022Updated 3 years ago
- MPI parallelization for PySCF☆34Nov 1, 2024Updated last year
- Library for Green’s function based electronic structure theory calculations☆28Nov 11, 2025Updated 3 months ago
- Build slab models for crystal surfaces.☆18Jul 29, 2020Updated 5 years ago
- ☆21Jan 25, 2023Updated 3 years ago
- The MRPA++ computer code simulates neutron scattering and superconductivity in correlated electron systems. It uses a random-phase approx…☆13Feb 11, 2026Updated 3 weeks ago
- Calculating paramagnetic NMR effects in proteins☆10May 20, 2022Updated 3 years ago
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- Graph neural network for predicting energy of known and hypothetical crystal structures☆10Jan 26, 2022Updated 4 years ago
- extract third order force constants from TDEP output☆10Jun 22, 2020Updated 5 years ago
- Set of quantum chemistry programs and libraries☆44Dec 19, 2020Updated 5 years ago
- Machine Learning Interatomic Potential Predictions☆94Feb 15, 2024Updated 2 years ago