Thermodynamics of solids in the quasiharmonic approximation.
☆38Mar 1, 2026Updated last week
Alternatives and similar repositories for gibbs2
Users that are interested in gibbs2 are comparing it to the libraries listed below
Sorting:
- some toolkits for VASP☆34Apr 30, 2021Updated 4 years ago
- Software to calculate magnetostriction coefficients and magnetoelastic constants☆19Aug 2, 2023Updated 2 years ago
- A collection of structures, force constants and phonon data obtained from first-principles calculations☆41Sep 13, 2020Updated 5 years ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Dec 18, 2022Updated 3 years ago
- Python scripts to manage and postprocess quantum espresso and yambo calculation.☆18Updated this week
- Calculate 3rd order elastic constant.☆13Mar 23, 2025Updated 11 months ago
- Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.☆16Nov 17, 2023Updated 2 years ago
- Analysis of quantum chemical interactions in molecules and solids.☆116Updated this week
- Point symmetry analysis tool for theoretical chemistry objects☆21Dec 2, 2025Updated 3 months ago
- LSMS is a code for scalable first principles calculations of materials using multiple scattering theory.☆28Nov 26, 2025Updated 3 months ago
- A general parser for VASP☆15Updated this week
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Dec 22, 2023Updated 2 years ago
- Installation steps for various programs like VASP, LAMMPS, Quantum Espresso, Siesta in parallel☆16Jul 26, 2020Updated 5 years ago
- interacting Dynamic Electrons Approach☆28Nov 11, 2025Updated 3 months ago
- Python interface to the KIM API. See https://openkim.org/kim-api for more information about the KIM API.☆16Jan 6, 2026Updated 2 months ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆22Apr 30, 2025Updated 10 months ago
- Scripts to calculate elastic properties from a set of strained structures☆20Jul 3, 2024Updated last year
- Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.☆61Feb 27, 2026Updated last week
- ElATools: A tool for analyzing anisotropic elastic properties of the 2D and 3D materials☆54Sep 18, 2025Updated 5 months ago
- A tool for finding optimized SQS structures tool written in C++☆64Mar 2, 2026Updated last week
- Genetic Algorithm for Structure and Phase Prediction☆20Aug 25, 2016Updated 9 years ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆55Jan 26, 2026Updated last month
- ⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode ma…☆35Feb 1, 2026Updated last month
- Multiple Scattering Theory code for first principles calculations☆75Feb 6, 2026Updated last month
- A conda-smithy repository for lammps.☆10Sep 12, 2025Updated 5 months ago
- PAPRECA hybrid off-lattice kinetic Monte Carlo/molecular dynamics (kMC/MD) simulator☆15Aug 15, 2025Updated 6 months ago
- Generator of polynomial machine learning potentials☆19Updated this week
- LAMMPS code for stacking fault energy calculation☆11Sep 23, 2020Updated 5 years ago
- Embedding module for VASP and tools for its use.☆10Feb 20, 2025Updated last year
- Electronic transport properties from first-principles calculations☆158Mar 2, 2026Updated last week
- Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.☆23May 29, 2025Updated 9 months ago
- A code to compute the radial distribution function☆21Feb 22, 2019Updated 7 years ago
- DFT-D3 interface☆12Apr 3, 2023Updated 2 years ago
- POST code for second order elastic constant☆45Apr 14, 2020Updated 5 years ago
- Jupyter notebooks outlining theory and calculations for hot polaron cooling in halide perovskite solar cells☆10Feb 23, 2018Updated 8 years ago
- Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.☆10Feb 11, 2021Updated 5 years ago
- Official public repository for the XtalOpt crystallographic multi-objective variable-composition evolutionary algorithm☆50Nov 4, 2025Updated 4 months ago
- A open-source program for computing the first-order resonance Raman spectroscopy based on Quantum ESPRESSO☆18Feb 23, 2026Updated 2 weeks ago
- Vizualisation of Atomic Contributions to Phonon Modes☆13Nov 6, 2024Updated last year