An efficient and fully parallelized pure python DFT and electronic structure code with GPU acceleration
☆59Mar 12, 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:
- DeepH-dock seamlessly integrates deep learning with first-principles calculations. It serves as a modular and extensible bridge, function…☆30Updated this week
- Learn molecular simulation with Python☆17Dec 31, 2024Updated last year
- Generate symmetrized force constants☆27Mar 17, 2026Updated last week
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆32Mar 9, 2026Updated 2 weeks ago
- computational physics (Chungbuk National University, Korea)☆10May 26, 2022Updated 3 years ago
- User friendly molecular dynamics simulation combining Modeller, OpenMM and Google Colab: A complete guide☆19Feb 16, 2026Updated last month
- Fortran library providing automatic differentiation☆27Updated this 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
- Distributed system for scaling quantum chemistry computations☆19Oct 15, 2025Updated 5 months ago
- Robust exception like error handling using modern Fortran☆19Oct 17, 2021Updated 4 years ago
- DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis☆27Feb 25, 2026Updated 3 weeks ago
- Code for automated fitting of machine learned interatomic potentials.☆141Mar 9, 2026Updated 2 weeks ago
- An add-on to use Blender interactively inside of Jupyter Notebooks.☆32Sep 24, 2024Updated last year
- [ICML 2025 GenBio Workshop] Official Implementation for "Electrostatics from Laplacian Eigenbasis for Neural Network Interatomic Potentia…☆17Jun 12, 2025Updated 9 months ago
- FPM module to generate module dependency charts☆13Feb 19, 2026Updated last month
- Free Parametrization for Small Molecules☆51Feb 18, 2026Updated last month
- 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☆43Sep 26, 2025Updated 5 months ago
- HQS Quantum Simulations' port from ProjectQ to Cirq☆11Sep 4, 2019Updated 6 years ago
- ☆16Nov 20, 2025Updated 4 months ago
- systematic molecular fragmentation by annihilation☆11Nov 11, 2019Updated 6 years ago
- A standalone implementation of the MPI Fortran 2018 module☆33Oct 4, 2025Updated 5 months ago
- ☆10Mar 31, 2023Updated 2 years ago
- Onsager coefficients for interstitial and vacancy-mediated diffusion☆14Jan 31, 2025Updated last year
- A high-performance toolkit for quantum and classical chemistry calculations.☆40Updated this week
- ☆10Oct 14, 2025Updated 5 months ago
- Efficient manipulation of protein structures in Python☆65Sep 27, 2025Updated 5 months ago
- 👑 A lightweight molecular dynamics pipeline for running protein simulations on portable hardware☆32Updated this week
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆89Mar 16, 2026Updated last week
- Github repository for "Big Data in Astrophysics" - Spring 2021☆15Apr 26, 2021Updated 4 years ago
- Tutorial (in Japanese) on linear cross entropy benchmark using qulacs.☆12Dec 16, 2019Updated 6 years ago
- MESS: Modern Electronic Structure Simulations☆20Sep 24, 2024Updated last year
- Spatio-Spectral Graph Neural Networks (S²GNN)☆19Feb 25, 2025Updated last year
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Mar 16, 2026Updated last week
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆131Aug 12, 2025Updated 7 months ago
- Sum-of-Gaussians Neural Network (SOG-Net) is a lightweight and versatile framework for integrating long-range interactions into machine l…☆29Dec 23, 2025Updated 3 months ago