jkitchin / f19-06623
Course repository for 06-623
☆12Updated 4 years ago
Alternatives and similar repositories for f19-06623:
Users that are interested in f19-06623 are comparing it to the libraries listed below
- A general linear model for microkinetic catalytic systems.☆10Updated 2 years ago
- Quick tools for materials chemistry☆15Updated 8 months ago
- Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks☆25Updated 5 years ago
- Input script for Monte Carlo (GCMC) simulations☆16Updated 5 months ago
- Tools related to X-ray absorption spectroscopy (XAS)☆18Updated 7 months ago
- ☆18Updated 6 years ago
- MAterials Simulation Toolkit for use with pymatgen☆17Updated last year
- Tracking citations of atomistic simulation engines☆19Updated last week
- Mr. Network is a python reaction-network for molecular systems☆11Updated 2 years ago
- Scripts to extract various properties from VASP OUTCAR file☆11Updated last year
- Lecture materials for: Ab initio methods in solid state physics.☆21Updated 2 months ago
- materials.sh☆10Updated 5 years ago
- ☆16Updated 3 years ago
- Course notes for the CMU course 06-262 Math Methods of Chemical Engineering (ODE's, linear algebra, PDEs, stats) in the form of jupyter n…☆21Updated 2 years ago
- Some ongoing projects in Zhu's group☆27Updated 10 months ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated last year
- Interface aenet with the LAMMPS molecular dynamics software (https://lammps.sandia.gov)☆9Updated 11 months ago
- ☆11Updated 4 years ago
- Provides some useful information and the LAMMPS input files to model a polymer-metal interface.☆35Updated 3 years ago
- This is the proof of concept, how a relatively unsophisticated statistical model trained on the large MPDS dataset predicts physical prop…☆11Updated 3 months ago
- Effective mass calculation with DFT☆16Updated 4 months ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆33Updated 7 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- ☆16Updated 7 years ago
- A Basic Symmetry Module (Python)☆16Updated 8 months ago
- Convert PDB files to LAMMPS data and force field files.☆18Updated 7 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆25Updated 5 years ago
- Python wrapper for packmol molecule packing program☆10Updated 9 years ago