jkitchin / f19-06623
Course repository for 06-623
☆10Updated 4 years ago
Related projects ⓘ
Alternatives and complementary repositories for f19-06623
- Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials☆19Updated last week
- Quick tools for materials chemistry☆14Updated 5 months ago
- A general linear model for microkinetic catalytic systems.☆9Updated last year
- 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…☆20Updated 2 years ago
- Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. T…☆14Updated 7 years ago
- Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks☆21Updated 5 years ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆12Updated 7 months ago
- 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
- Input script for Monte Carlo (GCMC) simulations☆12Updated 2 months ago
- Python wrapper for packmol molecule packing program☆10Updated 8 years ago
- ☆13Updated 3 years ago
- Onsager coefficients for interstitial and vacancy-mediated diffusion☆11Updated 2 months ago
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆11Updated 5 years ago
- Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.☆14Updated 11 months ago
- Interface aenet with the LAMMPS molecular dynamics software (https://lammps.sandia.gov)☆9Updated 7 months ago
- Point symmetry analysis tool for theoretical chemistry objects☆17Updated 2 months ago
- ☆17Updated 6 years ago
- MAterials Simulation Toolkit for use with pymatgen☆17Updated 8 months ago
- A tool for performing post-processing of lammps log files☆13Updated 3 years ago
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆17Updated last year
- Tools related to X-ray absorption spectroscopy (XAS)☆17Updated 4 months ago
- The TurboGAP code☆16Updated 3 weeks ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆15Updated 3 weeks ago
- Generate LAMMPS datafile of confined tribological systems for NEMD simulations. Structure: slab-OFM-alkane-OFM-slab☆10Updated last year
- ☆10Updated 4 years ago
- A program to automatically generate volcano plots for catalysis.☆12Updated 6 months ago
- Tracking citations of atomistic simulation engines☆19Updated 2 weeks ago
- Python toolkit for molecular dynamics analysis☆22Updated 3 weeks ago
- predicting charges on MOF atoms via a message passing MOFs☆22Updated 4 years ago