manassharma07 / PyFockLinks
An efficient and fully parallelized pure python DFT code with GPU acceleration
☆56Updated this week
Alternatives and similar repositories for PyFock
Users that are interested in PyFock are comparing it to the libraries listed below
Sorting:
- Efficient And Fully Differentiable Extended Tight-Binding☆114Updated 2 weeks ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆78Updated 3 months ago
- scalable molecular simulation☆140Updated 3 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆99Updated last week
- Thermal and photochemical reaction path optimization and discovery☆72Updated last year
- Training Neural Network potentials through customizable routines in JAX.☆62Updated 6 months ago
- ☆86Updated 4 months ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated last week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Updated 2 weeks ago
- Python Suite for Advanced General Ensemble Simulations☆97Updated last week
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆55Updated 3 years ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆70Updated last week
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆100Updated 2 weeks ago
- A scalable and versatile library to generate representations for atomic-scale learning☆83Updated 2 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆77Updated last week
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆74Updated last year
- Computing representations for atomistic machine learning☆76Updated this week
- ☆61Updated 6 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆72Updated this week
- code for single-ended and double-ended molecular GSM☆65Updated last week
- Repository to host supporting information and code samples for Accelerated DFT☆37Updated 9 months ago
- ORCA Python Interface☆114Updated last week
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated 2 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated 2 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆132Updated 2 weeks ago
- OpenMM plugin for simulating electrochemical systems☆21Updated last year
- eChem: Jupyter book on theoretical chemistry☆111Updated 3 months ago
- ⚛ download and manipulate atomistic datasets☆48Updated 2 months ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆125Updated 5 months ago
- MLP training for molecular systems☆56Updated 3 weeks ago