do the performance test of ABACUS
☆29Sep 16, 2026Updated last month
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☆54Jul 31, 2026Updated 3 months ago
- MCP tools to connect LLMs and ABACUS jobs☆29Apr 7, 2026Updated 7 months ago
- Interactive command-line pre/post-processing copilot for the ABACUS DFT software (GPL-3.0)☆40Oct 1, 2026Updated last month
- Enpower ABACUS calculation, for high efficiency, for high precision. Pseudopotential and Numerical Atomic Orbital library (developing)☆13Mar 27, 2026Updated 7 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 10 months ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆297Updated this week
- Atomic Coordinate Toolkit for visualizing and editing atomic structures inside VS Code.☆23Jul 17, 2026Updated 3 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆54Updated this week
- Ab initio tight binding simuation package☆42Oct 22, 2026Updated 2 weeks ago
- A Python-based, modular, open-source, extensible tool for calculating transport properties from Gromacs and LAMMPS simulations☆13Aug 1, 2026Updated 3 months ago
- ☆18Feb 26, 2026Updated 8 months ago
- ☆18May 1, 2025Updated last year
- AI Skills Library for Materials Science & Computational Physics☆20Feb 9, 2026Updated 9 months ago
- Node Equivariant Message Passing Neural Network☆12Updated this week
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- [ICLR 2026] Advancing Universal Deep Learning for Electronic-Structure Hamiltonian Prediction of Materials☆28Oct 18, 2026Updated 3 weeks ago
- Calculate ab initio spin-orbital coupling strength for Wannier tight-binding models.☆27Jan 2, 2026Updated 10 months ago
- Complete language support for GROMACS molecular dynamics simulation files including MDP, TOP, GRO, and NDX formats☆18Aug 27, 2026Updated 2 months ago
- Hamster.jl is a powerful Julia package to fit and run calculations with effective Hamiltonians to compute temperature-dependent optoelect…☆17Updated this week
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆15Dec 17, 2024Updated last year
- ☆19May 30, 2019Updated 7 years ago
- ☆35Jun 4, 2026Updated 5 months ago
- Source codes of the 1st VASPKIT-PAPATERA CUP Awards☆27Sep 27, 2019Updated 7 years ago
- Savoie Group's Yet Another Reaction Program for high-thoughput chemical reaction characterization☆41Updated this week
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Linear Response Method for Calculating U Values in VASP☆35Jul 24, 2025Updated last year
- Various scripts for quantum chemistry (mainly ORCA)☆16Feb 6, 2025Updated last year
- ☆22Oct 24, 2026Updated 2 weeks ago
- ☆22Jun 15, 2021Updated 5 years ago
- ☆10Sep 29, 2023Updated 3 years ago
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆125Oct 12, 2026Updated 3 weeks ago
- A massively parallel library for computing the functions of sparse matrices.☆26Nov 20, 2025Updated 11 months ago
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆230Sep 18, 2026Updated last month
- A Python 3 script for cleaning up the PDB file☆11Dec 20, 2017Updated 8 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.
- 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，…☆69Aug 27, 2021Updated 5 years ago
- Scripts to run and perform data analysis on the AiiDA common workflows (ACWF) subproject on verification☆10Updated this week
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆285Updated this week
- Official implement of SPHNet and WANet☆20Dec 16, 2025Updated 10 months ago
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆210Oct 7, 2026Updated last month
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆15May 22, 2026Updated 5 months ago
- A Toolkit for GPUMD&NEP☆194Oct 30, 2026Updated last week