Codes for translating structural defects to atomic properties
☆14Sep 12, 2022Updated 3 years ago
Alternatives and similar repositories for atomic2field
Users that are interested in atomic2field are comparing it to the libraries listed below
Sorting:
- ☆11Dec 19, 2016Updated 9 years ago
- Data relevant to the article "Machine learning determination of atomic dynamics at grain boundaries" https://arxiv.org/abs/1803.01416☆11Oct 2, 2018Updated 7 years ago
- Dual Adaptive Sampling for Machine Learning Interatomic potential.☆10Dec 3, 2021Updated 4 years ago
- The PyTorch implementation of ML framework for predicting band structure, taking an example of graphene nanoribbon systems.☆11Oct 6, 2022Updated 3 years ago
- Topological analysis for Li local space, site, pathway in crystal structures☆14Jan 21, 2020Updated 6 years ago
- Analysing molecular dynamics simulations of crystalline materials using site occupations☆18Updated this week
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆40Updated this week
- GAN/convolutional and Transformer models to predict missing mechanical information given limited known data in part of the domain, and fu…☆20Apr 23, 2023Updated 2 years ago
- Hierarchical variational models for physics.☆18May 19, 2020Updated 5 years ago
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆20Mar 13, 2023Updated 2 years ago
- Deprecated - see `pair_nequip_allegro`☆44Apr 25, 2025Updated 10 months ago
- This package provides the interface module between aenet [1] and LAMMPS [2], patch of aenet for the LAMMPS library, and Artificial Neural…☆22Oct 29, 2023Updated 2 years ago
- python library for post-processing of Electron Backscattered Diffraction (EBSD) data☆29Jun 4, 2025Updated 8 months ago
- ☆27Jun 23, 2024Updated last year
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆28Oct 14, 2021Updated 4 years ago
- Dislocation dynamics codes☆11Nov 3, 2017Updated 8 years ago
- 该项目主要功能为对受到成像设备及环境噪声干扰影响 导致图像模糊及产生噪声干扰的图片进行修复。项目创建一个搭载在网页端的图像修复系统，用户将需要修复的图像上传到系统，系统经过处理后向用户输出修复的图片。项目基于CNN卷积神经网络，使用大量的数据集进行训练，从而优化处理能力，最终…☆14Jan 11, 2024Updated 2 years ago
- Creating elastic structures using LAMMPS☆12Jan 30, 2023Updated 3 years ago
- BerkeleyGW python☆32Jan 8, 2022Updated 4 years ago
- This is a conditionally generative model for crystal structures based on a modified version of CDVAE.☆39Oct 22, 2025Updated 4 months ago
- QE-GIPAW for Quantum-Espresso (official repository)☆39Updated this week
- pix2pix and Cycle GAN architectures for image style transfer☆13May 27, 2021Updated 4 years ago
- Python code for solving the tight-binding mean field Hubbard hamiltonian☆13Jun 4, 2023Updated 2 years ago
- This code deals with MD trajectory from VASP. It calculates lattice parameters, RMSD, and coordination number and also generates .xyz out…☆11Oct 11, 2021Updated 4 years ago
- Theoretical modelling of doping effects and magnetic field effects on the quantum transport in Graphene.☆14Mar 29, 2013Updated 12 years ago
- This program computes the sum-frequency generation (SFG) spectrum for a give MD trajectory of interfacial water molecules. The program ca…☆12Jul 24, 2023Updated 2 years ago
- This package contains a few programs to study band topology based on the Wannier tight-binding model.☆11May 30, 2021Updated 4 years ago
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆34Nov 2, 2021Updated 4 years ago
- Continual Resilient (CoRe) Optimizer for PyTorch☆11Jun 10, 2024Updated last year
- ☆15Jun 13, 2023Updated 2 years ago
- Ab initio full cell dynamical mean-field theory (DMFT) and GW+DMFT for solids☆39Jun 13, 2023Updated 2 years ago
- This repo implements a web application utilizing a deep neural network to predict the formation energies and stability of garnet crystals…☆33May 1, 2023Updated 2 years ago
- MODNet: a framework for machine learning materials properties☆104May 2, 2025Updated 10 months ago
- Principal Interacting Orbital☆16Jul 19, 2022Updated 3 years ago
- Semi-empirical tight-binding computation of the electronic structure of semiconductors☆13Dec 31, 2025Updated 2 months ago
- Suite for Analysis of Molecular Simulations☆11Aug 28, 2025Updated 6 months ago
- The MRPA++ computer code simulates neutron scattering and superconductivity in correlated electron systems. It uses a random-phase approx…☆13Feb 11, 2026Updated 2 weeks ago
- Code to analyze infrared and visible images☆10Jul 19, 2020Updated 5 years ago
- Materials for the workshop on magnetic observatories and modelling - being replaced by https://github.com/MagneticEarth/book.magneticeart…☆10Aug 30, 2019Updated 6 years ago