An efficient and fully parallelized pure python DFT and electronic structure code with GPU acceleration through just-in-time compilation
☆67Jun 4, 2026Updated last week
Alternatives and similar repositories for PyFock
Users that are interested in PyFock are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆25May 26, 2026Updated 2 weeks ago
- DeepH-dock seamlessly integrates deep learning with first-principles calculations. It serves as a modular and extensible bridge, function…☆35Updated this week
- Learn molecular simulation with Python☆17Dec 31, 2024Updated last year
- Generate symmetrized force constants☆28Updated this week
- computational physics (Chungbuk National University, Korea)☆10May 26, 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.
- PyChem-Pro: a molecular viewer, cheminformatics library, molecular descriptor calculator, molecular editor, chemical drawing editor, and …☆180Jun 5, 2026Updated last week
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆39Mar 9, 2026Updated 3 months ago
- User friendly molecular dynamics simulation combining Modeller, OpenMM and Google Colab: A complete guide☆21Jun 7, 2026Updated last week
- Input script for Monte Carlo (GCMC) simulations☆20Sep 5, 2024Updated last year
- The Density Functional Theory for Electrolyte Solutions☆10Sep 13, 2022Updated 3 years ago
- This module provides a GUI editor tool for editing the parameters of some basic matplotlib plots. The aim is to be able to modify the plo…☆11Oct 28, 2021Updated 4 years ago
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin …☆12Jun 22, 2023Updated 2 years ago
- Utility for applying the distortion symmetry method.☆28Feb 21, 2024Updated 2 years ago
- Distributed system for scaling quantum chemistry computations☆20Oct 15, 2025Updated 7 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.
- Robust exception like error handling using modern Fortran☆19Oct 17, 2021Updated 4 years ago
- Fortran library providing automatic differentiation☆29May 15, 2026Updated 3 weeks ago
- DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis☆28May 7, 2026Updated last month
- Code for automated fitting of machine learned interatomic potentials.☆151Jun 1, 2026Updated last week
- An add-on to use Blender interactively inside of Jupyter Notebooks.☆34Sep 24, 2024Updated last year
- [ICML 2025 GenBio Workshop] Official Implementation for "Electrostatics from Laplacian Eigenbasis for Neural Network Interatomic Potentia…☆18Jun 12, 2025Updated last year
- Performance Monitor library - This library records execution performance of a user code and reports the summary. The PMlib is able to use…☆11Mar 21, 2023Updated 3 years ago
- MESS: Modern Electronic Structure Simulations☆43May 9, 2026Updated last month
- HQS Quantum Simulations' port from ProjectQ to Cirq☆11Sep 4, 2019Updated 6 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Free Parametrization for Small Molecules☆65May 25, 2026Updated 2 weeks ago
- systematic molecular fragmentation by annihilation☆11Nov 11, 2019Updated 6 years ago
- ☆10Mar 31, 2023Updated 3 years ago
- A standalone implementation of the MPI Fortran 2018 module☆37Apr 24, 2026Updated last month
- ☆17Nov 20, 2025Updated 6 months ago
- Onsager coefficients for interstitial and vacancy-mediated diffusion☆14Jan 31, 2025Updated last year
- FPM module to generate module dependency charts☆14Feb 19, 2026Updated 3 months ago
- EB1A DIY Collection☆17Updated this week
- Nature Computational Science: RhoDesign is a structure-to-sequence model for RNA design.☆63Nov 8, 2024Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ☆10Oct 14, 2025Updated 7 months ago
- Efficient manipulation of protein structures in Python☆68Sep 27, 2025Updated 8 months ago
- 👑 A lightweight molecular dynamics pipeline for running protein simulations on portable hardware☆47Mar 23, 2026Updated 2 months ago
- Neutrino research☆11May 3, 2022Updated 4 years ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆94Updated this week
- Spatio-Spectral Graph Neural Networks (S²GNN)☆20Feb 25, 2025Updated last year
- MESS: Modern Electronic Structure Simulations☆20Sep 24, 2024Updated last year