Frost-group / 2021-SEM-MRes-MaterialStructureAndDynamics-ComputationalWorkshop
Files from the 2021 Soft Electronic Materials MRes Computational Workshop on Material Structure and Dynamics
☆15Updated 3 years ago
Alternatives and similar repositories for 2021-SEM-MRes-MaterialStructureAndDynamics-ComputationalWorkshop:
Users that are interested in 2021-SEM-MRes-MaterialStructureAndDynamics-ComputationalWorkshop are comparing it to the libraries listed below
- Tools related to X-ray absorption spectroscopy (XAS)☆18Updated 7 months ago
- Minimum-strain symmetrization of Bravais lattices☆17Updated 4 years ago
- A collection of files related to machine learning force fields☆21Updated last year
- Draft for my book about implementing density functional theory☆18Updated 3 weeks ago
- n2v: Density-to-potential Inversion Suite☆22Updated 2 years ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆25Updated 2 years ago
- Python package to simulate differential absorption spectra of crystals from first principles☆25Updated last year
- Tracking citations of atomistic simulation engines☆19Updated last week
- Automated DFT Input File Generator using wxDragon☆14Updated last year
- Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials☆22Updated 3 months ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated 10 months ago
- A cookbook with recipes for atomic-scale modeling of materials and molecules☆18Updated this week
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆17Updated last year
- ☆11Updated last year
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆12Updated 3 months ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated last year
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated 10 months ago
- Fundamentals and Applications of Density Functional Theory with Interactive Live Scripts and Intuitive Codes☆13Updated 5 months ago
- Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations☆12Updated last year
- Mr. Network is a python reaction-network for molecular systems☆11Updated 2 years ago
- Corrections for formation energy and eigenvalues for charged defect simulations☆11Updated last year
- ☆16Updated 3 years ago
- python workflow for GW-BSE calculation☆25Updated last year
- A collection of codes to compute dynamics and response quantities from Wannier90 output☆11Updated 2 months ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook☆31Updated this week
- Quick tools for materials chemistry☆15Updated 8 months ago
- Official Repository of the Optados code☆21Updated 2 months ago
- Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation☆19Updated last year