MaterialsDiscovery / PyChemia
Python Materials Discovery Framework
☆71Updated last year
Alternatives and similar repositories for PyChemia:
Users that are interested in PyChemia are comparing it to the libraries listed below
- Python package to analyse electron density & electrostatic potential grids☆85Updated last year
- Examples of using the Atomic Simulation Environment☆33Updated 9 years ago
- Python package to aid materials design and informatics☆103Updated this week
- A collection of crystal structures from first-principles simulations☆28Updated 4 years ago
- Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and w…☆73Updated last year
- Python library written in C++ for calculation of local atomic structural environment☆59Updated 5 months ago
- DFT optimised crystal structures of inorganic and hybrid halide perovskites☆95Updated 5 years ago
- A Python library and command line interface for automated free energy calculations☆76Updated 2 months ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆84Updated this week
- Automatic generation of crystal structure descriptions.☆110Updated last month
- General purpose tools for high-throughput catalysis☆87Updated 7 months ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆56Updated last year
- ☆66Updated 3 years ago
- MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently unde…☆67Updated 11 months ago
- Agent-based sequential learning software for materials discovery☆61Updated last year
- Materials Interface: methods in computational materials science☆26Updated 7 years ago
- Machine Learning Interatomic Potential Predictions☆89Updated last year
- Fermi surface generation, analysis and visualisation.☆93Updated 2 weeks ago
- Phonon anharmonicity analysis from molecular dynamics☆119Updated 3 months ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆45Updated last month
- Constant potential method in LAMMPS☆49Updated last year
- Defect structure-searching employing chemically-guided bond distortions☆88Updated 2 weeks ago
- ☆41Updated 6 years ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆65Updated 6 months ago
- ☆65Updated last year
- A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.☆152Updated 11 months ago
- scripts to load all data from ICSD, Materials Project, and OQMD☆53Updated 2 years ago
- Dealing with slabs for first principles calculations of surfaces☆61Updated last year
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆105Updated 3 years ago