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PAPRECA hybrid off-lattice kinetic Monte Carlo/molecular dynamics (kMC/MD) simulator
A unified toolkit for polarization, Born effective charges, dielectric and piezoelectric responses, and infrared and Raman spectra
PPT Master Plus skill: editable PPTX generation, beautification, speaker notes, live preview, and templates
Hybrid molecular dynamics/Monte Carlo (MD/MC) simulations for the CuZr metallic system
ZBL-implementation in lammps and its usage for a ternary alloy
Wigner transport equation plugin for phono3py
Atomistic foundation models for materials simulation and discovery. Research previews from Kairos Materials.
A toolkit that integrates DFT codes with Bayesian optimization to explore stable atomic configurations in materials.
Irreducible Cartesian Natural Tensor Networks -- CarNet
Supporting data for "Hybrid ab initio and empirical machine learning models for the potential energy surface" by Peña-Cano and Piaggi
A generalized deep learning approach for local structure identification in molecular simulations. See https://doi.org/10.1039/C9SC02097G for full details.
OVITO Python modifier to find shortest rings formed by bonds in a system
A framework for the analysis of the dynamics of particle trajectories
Uncertainty quantification for universal potentials
A python package to analyze correlated ionic transport in amorphous solids
Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project led by @mattmcdermott (formerly at Berkeley Lab).
A cellular automaton for simulation solid state reactions
A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.
rNets: A standalone package to visualize reaction networks
rarepyth is a foundational Python library for computational materials science, providing utilities for VASP job management, MACE machine-learning interatomic potentials, slab/adsorbate structure ge…