A tool to generate BibTeX files from given identifiers (DOI, PMID, or arXiv ID).
☆17Sep 18, 2026Updated this week
Alternatives and similar repositories for wenxian
Users that are interested in wenxian are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A python script to obtain XYG3-type doubly hybrid (xDH) results using the standard Gaussian xx package (xx=03, 09 and/or 16)☆15Sep 21, 2022Updated 3 years ago
- a demonstration of Davidson eigensolver for TDA and TDDFT problem based on PySCF☆11Sep 24, 2024Updated last year
- A tutorial for beginners to write quantum chemistry programs with cpp.☆10Jan 13, 2024Updated 2 years ago
- eXtended Equivairant Graph Neural Network☆17Jul 23, 2025Updated last year
- An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of re…☆29Jun 4, 2026Updated 3 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Ab Initio Energies☆10Aug 3, 2026Updated last month
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 6 years ago
- Amateurish molecular electronic structure program.(for linux)☆25Nov 1, 2016Updated 9 years ago
- VASP WAVECAR parser (Plotting pseudo wavefunction and get wavecar brief info)☆16Aug 19, 2022Updated 4 years ago
- A Universal Neural Network Solver for The Schrödinger Equation☆11Dec 3, 2024Updated last year
- The code for NeurIPS 2023 paper DSR☆14Oct 8, 2023Updated 2 years ago
- Documentation at https://qiskit-community.github.io/qiskit-nature-pyscf/☆22Aug 12, 2025Updated last year
- ☆30Jul 15, 2025Updated last year
- efficient TDDFT-ris based on MOKIT and PySCF☆21Jan 18, 2026Updated 8 months ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- MCP tools to connect LLMs and ABACUS jobs☆27Apr 7, 2026Updated 5 months ago
- Tight-binding package written in Julia☆63Nov 19, 2023Updated 2 years ago
- Program Package for Sampling, Training and Applying ML-based Potential models☆13Aug 13, 2026Updated last month
- Software package for spin dynamics☆14Updated this week
- ☆12Oct 9, 2024Updated last year
- 基于python的PLUMED的可视化界面开发☆14Jan 8, 2025Updated last year
- a unified interface for molecular harmonic vibrational frequency calculations☆34May 15, 2026Updated 4 months ago
- Electron-passing neural networks for charge partitioning in quantum chemistry☆10Dec 21, 2022Updated 3 years ago
- This is a python module that solves one-dimensional potentials using a discrete variable representation method.☆12Jul 25, 2022Updated 4 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆15Jun 23, 2020Updated 6 years ago
- The integrated tempering sampling as a bias in PLUMED2☆11Jan 15, 2021Updated 5 years ago
- Exploring the computational complexity of fermionic quantum systems. Electronic-structure computation and basis-set modeling.☆37Jul 1, 2026Updated 2 months ago
- Inputs and hand-outs for a PIMD tutorial based on i-PI☆15Jun 29, 2018Updated 8 years ago
- We identify a ferroelectric topological structure, termed "dipole spiral," which exhibits a giant intrinsic piezoelectric response (>320 …☆10Aug 28, 2024Updated 2 years ago
- VASP Integrated Supporting Environment☆29Updated this week
- Agent skills to run computational-chemistry tasks, used in OpenClaw☆139Updated this week
- When you face some problem in drug discovery, just delete☆13Aug 3, 2024Updated 2 years ago
- Genetic Algorithm (GA) program for optimizing the parameters of a polarizable force field based on the AMOEBA functional form☆13Jul 27, 2018Updated 8 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- 服务群众：给群众搭建一个南大开源镜像站的帮助文档网站。☆20Dec 29, 2021Updated 4 years ago
- Crop sheet music images fast! | 乐谱裁剪神器！| Programmed by Ji-Woon SIM (Tsinghua University), Concepted by Wenge CHEN (Xinghai Conservatory o…☆18Aug 21, 2021Updated 5 years ago
- This is a C version of the SCF code found in Appendix B of Modern Quantum Chemistry, An Introduction to Electronic Structure Theory by A.…☆10Jan 1, 2019Updated 7 years ago
- Augmenting Polymer Datasets via Iterative Rearrangement☆13Jun 30, 2023Updated 3 years ago
- A C++ library for evaluating non-orthogonal matrix elements in electronic structure☆28Feb 19, 2025Updated last year
- Generate 3D transition state geometries with GNNs☆13Oct 13, 2020Updated 5 years ago
- Fitting potential energy surface using monomial symmetrization approach☆15Aug 13, 2025Updated last year