PhasesResearchLab / dfttk-2021Links
Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.
☆16Updated 2 years ago
Alternatives and similar repositories for dfttk-2021
Users that are interested in dfttk-2021 are comparing it to the libraries listed below
Sorting:
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆35Updated last week
- A real-space DFT code☆16Updated 5 years ago
- Onsager coefficients for interstitial and vacancy-mediated diffusion☆13Updated 10 months ago
- MAterials Simulation Toolkit for use with pymatgen☆17Updated last year
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆22Updated 7 months ago
- Hybrid CS for ultrafast global optimization in materials science and other diverse fields. And, Hybrid CS SCRAPs is a Multinary Solid-S…☆12Updated 2 years ago
- Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials☆22Updated last year
- Minimum-strain symmetrization of Bravais lattices☆18Updated 5 years ago
- A general parser for VASP☆15Updated last week
- A fully automated approach to determine the melting temperature of crystalline materials☆20Updated last year
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆46Updated this week
- Crsytal simulation tools☆10Updated last week
- ☆21Updated last year
- Thermodynamics of solids in the quasiharmonic approximation.☆38Updated last week
- Scripts to extract various properties from VASP OUTCAR file☆12Updated 2 years ago
- OpenIEC: An open-source code for interfacial energy calculation in alloys☆39Updated 2 years ago
- A software to calculate thermal conductivity quickly and accurately☆35Updated 5 years ago
- A Basic Symmetry Module (Python)☆17Updated 2 weeks ago
- ☆12Updated 5 years ago
- Primer of crystal symmetry and space group☆16Updated 2 years ago
- APEX: Alloy Properties EXplorer using simulations☆40Updated 7 months ago
- Contains the MD model used in the article Dewapriya and Miller, J. Appl. Mech. 88(10): 101005 (2021).☆11Updated 4 years ago
- Generate data file for lammps using force field and a POSCAR (VASP) like input file.☆18Updated 9 years ago
- QXMD: Non-adiabatic Quantum Molecular Dynamics Simulation Engine☆14Updated last year
- Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation☆19Updated 3 weeks ago
- Fitting thermodynamic models with pycalphad - https://doi.org/10.1557/mrc.2019.59☆76Updated 3 weeks ago
- Radial Distribution Function(rdf) 镜像分布函数计算☆15Updated 5 years ago
- ☆11Updated 8 years ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated last year
- Python scripts to manage and postprocess quantum espresso and yambo calculation.☆17Updated this week