point-defects 开源项目推荐（11 个）

SMTG-Bham /doped

Doped 是一款用于生成、预处理和分析缺陷超级单元计算的 Python 软件，以高效、可复现、用户友好且功能强大且完全可定制的方式实现缺陷模拟工作流程。

SMTG-Bham /ShakeNBreak

利用化学引导键扭曲进行缺陷结构搜索

kumagai-group /pydefect

Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.

bracerino /uMLIP-Interactive

Interface for simulations and standalone Python script generation with universal machine-learning interatomic potentials (MACE, CHGNet, SevenNet, NequIP, ORB, Allegro, MatterSim, UPET, GRACE, UMA, ALIGNN-FF)

pa1aash /oxide-vacancy-descriptors

Re-derivation of oxygen-vacancy formation-energy results in non-magnetic oxides with structure-only and descriptor-augmented graph networks: stored records, predictions, specs and scripts; no GPU or retraining needed.

EvanPayne22 /Charge-Defect-Analysis

Generating charge defect plots with energy correction included.

teocobos /gasb-defect-modelling

First-principles modelling of native defects and electronic properties in GaSb.

teocobos /inp-defect-modelling

First-principles modelling of native defects and electronic properties in InP.

bracerino /GUI-point-defects

Application for creating supercells and random point defects in crystal structures

teocobos /gaas-defect-modelling

First-principles modelling of native defects and electronic properties in GaAs.

teocobos /gan-defect-modelling

First-principles modelling of native defects and electronic properties in GaN.