royallgroup / TCC
The Topological Cluster Classification algorithm
☆12Updated 3 years ago
Related projects ⓘ
Alternatives and complementary repositories for TCC
- ☆14Updated last year
- computer simulation data analysis package☆17Updated 2 years ago
- A Python package to compute bond orientational order parameters as defined by Steinhardt, Physical Review B (1983)☆29Updated 6 years ago
- Machine Learning Package Targeted for Amorphous Materials.☆19Updated 3 years ago
- A python package for classical Density Functional Theory (cDFT). This package allows you to find the equilibrium density profile of an in…☆25Updated 2 years ago
- ☆24Updated 4 months ago
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆36Updated last year
- ☆12Updated 5 years ago
- Event-driven molecular dynamics simulations for hard spheres☆12Updated last year
- Python library written in C++ for calculation of local atomic structural environment☆57Updated 2 months ago
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆46Updated this week
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆41Updated 8 months ago
- A Python library for building atomic neural networks☆106Updated this week
- Fitting thermodynamic models with pycalphad - https://doi.org/10.1557/mrc.2019.59☆65Updated 3 months ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆58Updated last month
- SPPARKS Kinetic and Metropolis Monte Carlo simulator☆56Updated this week
- The Open Knowledgebase of Interatomic Models (OpenKIM) aims to be an online resource for standardized testing, long-term warehousing and …☆31Updated last year
- Nested Sampling code☆30Updated last month
- Kinetic Monte Carlo with multiple time scales and sensitivity analysis☆20Updated 2 years ago
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆34Updated last week
- Pizza.py is a loosely integrated collection of tools written in Python, many of which provide pre- and post-processing capability for th…☆57Updated 3 years ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆25Updated 3 years ago
- Debye's scattering equation & other analysis of atomistic models.☆50Updated 11 months ago
- Jupyter notebooks for the Computing and Comunication skills 1st Year Materials Science Course at Manchester☆45Updated last year
- Deep learning for crystal-structure recognition and analysis of atomic structures☆39Updated 8 months ago
- Unsupervised learning of structure in systems of interacting particles.☆12Updated last year
- Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020☆23Updated 4 years ago
- Code to analyze molecular dynamics trajectory☆16Updated last year
- Polymer Self-Consistent Field Theory (C++/CUDA version)☆33Updated this week
- Python Cp2k interface☆88Updated 2 years ago