jkitchin / dft-course
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
- python wrappers for generating training files for the ReaxFF code☆24Updated 11 years ago
- Quantum ESPRESSO package for integration into Schrödinger’s Materials Science Suite☆19Updated 10 months ago
- A framework for conducting polymer reference interaction site model (PRISM) calculations☆42Updated 3 years ago
- Examples of using the Atomic Simulation Environment☆34Updated 9 years ago
- Course materials for NANO 106 - Crystallography of Materials☆34Updated 2 years ago
- A collection of crystal structures from first-principles simulations☆32Updated 5 years ago
- ☆17Updated last year
- Make periodic table map plots and pettifor-style trend plots.☆28Updated 7 years ago
- Molecular dynamics and Monte Carlo simulation package for polymeric and molecular liquids☆33Updated 2 years ago
- polygon (ring network) discovery from XYZ files☆10Updated 8 years ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 4 years ago
- MAterials Simulation Toolkit for use with pymatgen☆17Updated last year
- The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free and open-source software to conduct molecular- and particle-b…☆40Updated this week
- A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures☆43Updated last month
- High-Throughput Computational Physics Framework☆12Updated 7 years ago
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆85Updated last year
- A collection of command line utilities for manipulating VASP input / outpu☆25Updated 3 years ago
- A poor man's density functional theory program☆13Updated 6 months ago
- Density Functional Theory with Finite Difference and Lagrange Function Basis Sets☆14Updated 9 years ago
- ase interface for Quantum Espresso☆22Updated 4 years ago
- Python library written in C++ for calculation of local atomic structural environment☆61Updated 8 months ago
- Python Materials Discovery Framework☆71Updated last year
- The main branch of the Pyxaid code☆12Updated 7 years ago
- Corrections to the text of the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford Un…☆31Updated 2 years ago
- Atomistic Manipulation Toolkit☆36Updated last month
- New version of dft-book for Quantum Espresso☆44Updated 5 years ago
- Python-based plane wave density functional theory code for educational purposes☆26Updated last month
- This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …☆14Updated 7 years ago
- ☆31Updated 4 years ago
- Library version of S. Grimmes DFTD3 code.☆11Updated 2 years ago