This is a mirror repository of gpu4pyscf. Please refer to https://github.com/pyscf/gpu4pyscf for the latest development.
☆17Jul 21, 2026Updated this week
Alternatives and similar repositories for gpu4pyscf
Users that are interested in gpu4pyscf 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 collection of scripts and tools for analyzing SWE agents.☆16May 7, 2025Updated last year
- Repository to host supporting information and code samples for Accelerated DFT☆38Apr 29, 2025Updated last year
- Peptide <-> SMILES utilities for monomer peptides with non-canonical residues, terminal modifications, and selected cyclizations.☆18Updated this week
- byteff source code☆86Feb 26, 2025Updated last year
- ☆28Jan 31, 2025Updated last year
- 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.
- Graphical Representation of Ancestral Sequence Predictions☆14Mar 6, 2023Updated 3 years ago
- Lustre Repository with MS patches☆16Updated this week
- A Molecular Stereostructure Descriptor based on Spherical Projection☆13Nov 14, 2025Updated 8 months ago
- Simple dispatcher for binfmt_misc☆18Apr 4, 2025Updated last year
- alphafold FAPE loss☆10Sep 28, 2021Updated 4 years ago
- An implementation of Color2Gray with convolutional neural networks☆11Dec 23, 2015Updated 10 years ago
- [DEPRECATED] A NEGF Python package for quantum transport simulations. We have moved! Please go to: https://github.com/deepmodeling/dpnegf☆15Jul 12, 2026Updated 2 weeks ago
- Python SDK, Proxy Server (LLM Gateway) to call 100+ LLM APIs in OpenAI format - [Bedrock, Azure, OpenAI, VertexAI, Cohere, Anthropic, Sag…☆15Updated this week
- A trivial demo of chemical regioselectivity prediction via machine learning☆14May 22, 2024Updated 2 years 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.
- ☆14Feb 28, 2022Updated 4 years ago
- ☆20Jul 2, 2026Updated 3 weeks ago
- Structural Quality Assessment for Biomolecular Structure Prediction Models☆97May 22, 2026Updated 2 months ago
- SPMS table of pseudopotentials☆22Jan 22, 2023Updated 3 years ago
- Coder plugin for remote development support in JetBrains Toolbox☆22Updated this week
- A fork of AgentDojo compatible with Inspect.☆17Oct 23, 2025Updated 9 months ago
- Rank homologous protein sequences based on a regressor trained on experimental measures☆16Apr 11, 2025Updated last year
- Advanced vm/sandbox for Node.js☆18Jun 11, 2026Updated last month
- An accurate and trainable end-to-end protein-ligand docking framework☆140Mar 24, 2025Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆30Dec 14, 2024Updated last year
- A thread safe simple C++ wrapper for FFTW & MKL☆17Sep 27, 2021Updated 4 years ago
- ☆17Jul 16, 2026Updated last week
- Overflow Prevention Enhances Long-Context Recurrent LLMs (COLM 2025)☆18Jul 8, 2025Updated last year
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Oct 25, 2024Updated last year
- ☆47Updated this week
- ☆19Aug 31, 2025Updated 10 months ago
- Coder Desktop application for macOS☆28Jul 14, 2026Updated last week
- Material point method proxy application based on Cabana.☆12Feb 19, 2025Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆17Updated this week
- A Python software package for saddle point optimization and minimization of atomic systems.☆168Jul 13, 2026Updated last week
- 这里提供了一个yaml可以通过conda来快速无痛一键安装ESMfold，算是已经踩过所有通过官方安装遇到的暗坑了。☆19Jan 31, 2024Updated 2 years ago
- A SQLModel-based repository dedicated to helping users access the PostgreSQL-based qm9star database more easily in a Python environment.☆13Jun 27, 2025Updated last year
- Fast, correct Python JSON library supporting dataclasses, datetimes, and numpy☆59May 5, 2026Updated 2 months ago
- ☆12Apr 16, 2021Updated 5 years ago
- ☆98Updated this week