do the performance test of ABACUS
☆26Jul 3, 2026Updated 3 weeks ago
Alternatives and similar repositories for abacus-test
Users that are interested in abacus-test are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ABACUS开源软件的中文用户文档☆50Jun 22, 2026Updated last month
- MCP tools to connect LLMs and ABACUS jobs☆27Apr 7, 2026Updated 3 months ago
- Enpower ABACUS calculation, for high efficiency, for high precision. Pseudopotential and Numerical Atomic Orbital library (developing)☆13Mar 27, 2026Updated 4 months ago
- dftio is to assist machine learning communities to transcript DFT output into a format that is easy to read or used by machine learning m…☆16Dec 18, 2025Updated 7 months ago
- Atomic Coordinate Toolkit for visualizing and editing atomic structures inside VS Code.☆20Jul 17, 2026Updated last week
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆281Updated this week
- Ab initio tight binding simuation package☆39Jul 3, 2026Updated 3 weeks ago
- ☆16Feb 26, 2026Updated 5 months ago
- AI Skills Library for Materials Science & Computational Physics☆16Feb 9, 2026Updated 5 months ago
- [ICLR 2026] Advancing Universal Deep Learning for Electronic-Structure Hamiltonian Prediction of Materials☆25May 22, 2026Updated 2 months ago
- Calculate ab initio spin-orbital coupling strength for Wannier tight-binding models.☆27Jan 2, 2026Updated 6 months ago
- Complete language support for GROMACS molecular dynamics simulation files including MDP, TOP, GRO, and NDX formats☆17Jan 14, 2026Updated 6 months ago
- Hamster.jl is a powerful Julia package to fit and run calculations with effective Hamiltonians to compute temperature-dependent optoelect…☆16Jul 22, 2026Updated last week
- ☆22Jun 15, 2021Updated 5 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆19May 30, 2019Updated 7 years ago
- DENSITY FUNCTIONAL THEORY EXERCISES. 本习题解答针对 DAVID S. SHOLL 的 Density functional theory: a practical introduction[1]一书。理论依据为密度泛函(DFT)理论，…☆67Aug 27, 2021Updated 4 years ago
- Source codes of the 1st VASPKIT-PAPATERA CUP Awards☆27Sep 27, 2019Updated 6 years ago
- ☆20May 13, 2026Updated 2 months ago
- Multiscale exploration of informative latent features for accurate deep eutectic solvents viscosity prediction☆10Jun 16, 2026Updated last month
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆116Jul 20, 2026Updated last week
- A Python 3 script for cleaning up the PDB file☆11Dec 20, 2017Updated 8 years ago
- AiiDAlab App for Quantum ESPRESSO☆32Updated this week
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆216Updated this week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- A Toolkit for GPUMD&NEP☆163Jul 20, 2026Updated last week
- Official implement of SPHNet and WANet☆20Dec 16, 2025Updated 7 months ago
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆15May 22, 2026Updated 2 months ago
- ☆11Apr 27, 2023Updated 3 years ago
- Repository of TBPLaS (tight-binding package for large-scale simulation)☆18Apr 11, 2024Updated 2 years ago
- Deep neural networks for density functional theory Hamiltonian.☆14Apr 11, 2024Updated 2 years ago
- Some scripts for gpumd and nep☆74Jul 13, 2026Updated 2 weeks ago
- Benchmark of crystal structure prediction algorithms☆15Jun 9, 2025Updated last year
- A collection of Neural Network Models for chemistry☆198Apr 9, 2026Updated 3 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Tutorials related to GPUMD☆108Apr 18, 2026Updated 3 months ago
- Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)☆20Updated this week
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆208Jun 26, 2026Updated last month
- generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish☆59Updated this week
- Collection of ANalysis DEsigned for Large-scale Atomic simulations☆13Jan 21, 2025Updated last year
- ☆16Feb 27, 2020Updated 6 years ago
- ☆11Apr 27, 2023Updated 3 years ago