jkitchin / dft-courseLinks
Course repository for 06-640 - Molecular simulation
☆25Updated 12 years ago
Alternatives and similar repositories for dft-course
Users that are interested in dft-course are comparing it to the libraries listed below
Sorting:
- Course materials for NANO 106 - Crystallography of Materials☆36Updated 3 years ago
- Make periodic table map plots and pettifor-style trend plots.☆28Updated 7 years ago
- High-Throughput Computational Physics Framework☆13Updated 7 years ago
- Algorithms for fast alignment of structures in finite and periodic systems.☆14Updated 3 years ago
- The main branch of the Pyxaid code☆12Updated 8 years ago
- Quantum ESPRESSO package for integration into Schrödinger’s Materials Science Suite☆19Updated last year
- High throughput workflow tools for characterizing 2D materials in VASP.☆22Updated 2 years ago
- The new generation molecular viewer for IPython notebook☆82Updated 5 years ago
- Visualization and editing of periodic molecular structure files.☆26Updated 5 months ago
- for Quantum Crystallography☆26Updated 2 weeks ago
- merges pymatgen, custodian, and FireWorks into a custom workflow for Materials Project☆24Updated 6 years ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆17Updated 6 years ago
- Python Materials Discovery Framework☆75Updated last year
- Materials informatics framework for ab initio data repositories☆18Updated 3 years ago
- polygon (ring network) discovery from XYZ files☆10Updated 9 years ago
- Benchmark data for density-functional theory method development.☆15Updated 2 months ago
- python wrappers for generating training files for the ReaxFF code☆24Updated 11 years ago
- A package for density functional approximation using machine learning.☆27Updated 5 years ago
- A physics computational framework for python and ipython☆38Updated 2 months ago
- ase interface for Quantum Espresso☆22Updated 4 years ago
- Library for Green’s function based electronic structure theory calculations☆27Updated 4 months ago
- Lattice gas Monte Carlo simulation code☆33Updated 5 years ago
- Python framework for generating and validating pseudo potentials☆46Updated last year
- Toolkit using the Atomistic Simulation Environment (ASE)☆20Updated 5 years ago
- A collection of crystal structures from first-principles simulations☆35Updated 5 years ago
- Atomistic Manipulation Toolkit☆36Updated last month
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆88Updated this week
- MAterials Simulation Toolkit for use with pymatgen☆17Updated last year
- A poor man's density functional theory program☆13Updated 11 months ago
- Resources for teaching quantum chemistry courses in Bonn☆41Updated 2 months ago