Stars
An automated toolkit for training neuroevolution potential (NEP), integrating tools like GPUMD, VASP, and NEP for streamlined workflows including perturbation, active learning, single-point energy …
CALPHAD tools for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria.
A swiss army knife to generate proton-disordered ice structures.
NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.
An academic manuscript template with writing tips in both LaTeX and MS Word format generated by the Capra Lab (2/2022)
Phonon hydrodynamics window using Guyer's condition [Phys. Rev. 148, 778 – Published 12 August 1966].
Debye's scattering equation & other analysis of atomistic models.
Phonon anharmonicity analysis from molecular dynamics
MBX is an energy and force calculator for data-driven many-body simulations.
Input files and results of paper: Phase equilibrium of liquid water and hexagonal from ice enhanced sampling molecular dynamics simulations
Material structure processing software based on ASE (Atomic Simulation Environment)
Sample codes for my book on molecular dynamics simulation
An interactive structure viewer alongside its simulated diffraction pattern
LAMMPS tutorials for both beginners and advanced users
To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.
Tutorials on atomic simulations related to my research
A Python package for manipulating atomistic data of software in computational science