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Band gaps of are intrinsic physical properties of periodic structures, for example, mechanical metamaterials or phononic crystals, which indicate attenuation of wave propagation within a specific f…
BandUP: Band Unfolding code for Plane-wave based calculations
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
This little script takes the output of a VASP AIMD simulation as XDATCAR and loops over all the frames counting the number of times a specific atom occurs in a specific volume of the unit cell. The…
Coordinate System and Transformation Library for Beckhoff TwinCAT 3 PLC Environment
Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
Source codes and dataset for data-driven inverse design of composite triangular lattice structures
A Python library for electronic structure pre/post-processing
This script prompts the user to enter several input parameters relevant to their application and calculates the minimum thickness and minimum mass achievable from a given set of foam materials (wit…
ChatGPT 中文调教指南。各种场景使用指南。学习怎么让它听你的话。
Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)
MTEX is a free Matlab toolbox for quantitative texture analysis. Homepage:
The Temperature Dependent Effective Potentials (TDEP) code
Linux命令大全搜索工具，内容包含Linux命令手册、详解、学习、搜集。https://git.io/linux
MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials
[ICLR'23 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook
This is the repository of code and data for paper "Machine learning-enabled chemical space exploration of all-inorganic perovskites for photovoltaics"
doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-fr…
Matplotlib styles for scientific plotting