MaterialsDiscovery / PyChemiaLinks
Python Materials Discovery Framework
☆74Updated last year
Alternatives and similar repositories for PyChemia
Users that are interested in PyChemia are comparing it to the libraries listed below
Sorting:
- Python package to analyse electron density & electrostatic potential grids☆87Updated last year
- Examples of using the Atomic Simulation Environment☆35Updated 9 years ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆57Updated last year
- Python package to aid materials design and informatics☆113Updated this week
- ASE density-functional tight-binding calculator☆67Updated 5 months ago
- Course materials for NANO 106 - Crystallography of Materials☆35Updated 3 years ago
- General purpose tools for high-throughput catalysis☆95Updated last month
- Analysis of quantum chemical interactions in molecules and solids.☆109Updated this week
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆100Updated this week
- A Python suite for manipulating VASP input and output☆46Updated last year
- MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently unde…☆71Updated last year
- Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and w…☆75Updated last year
- A Python library to calculate elastic properties of materials.☆58Updated 3 years ago
- Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the…☆50Updated last week
- Python library written in C++ for calculation of local atomic structural environment☆63Updated 10 months ago
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆101Updated 11 months ago
- Automatic generation of crystal structure descriptions.☆121Updated last week
- A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures☆44Updated 3 weeks ago
- Open-source library for analyzing the results produced by ABINIT☆121Updated 2 weeks ago
- PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches☆65Updated 7 years ago
- Python script to plot periodic trends as a heat map over the periodic table of elements☆97Updated last year
- A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.☆165Updated last month
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆49Updated 3 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆52Updated 7 years ago
- A machine learning environment for atomic-scale modeling in surface science and catalysis.☆112Updated last year
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 5 years ago
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆108Updated 3 years ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆69Updated last month
- A collection of crystal structures from first-principles simulations☆34Updated 5 years ago
- DFT optimised crystal structures of inorganic and hybrid halide perovskites☆100Updated 5 years ago