A Universal Force Engine
☆36Nov 1, 2018Updated 7 years ago
Alternatives and similar repositories for i-pi-archive
Users that are interested in i-pi-archive are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Development version of i-PI☆21Nov 1, 2018Updated 7 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆28Jun 19, 2023Updated 2 years ago
- Set of Kohn-Sham DFT inputs (CASTEP format) for which the SCF iterations are difficult to converge☆13Aug 14, 2019Updated 6 years ago
- An API for the Polarizable Continuum Model☆36May 31, 2023Updated 2 years ago
- Inputs and hand-outs for a PIMD tutorial based on i-PI☆13Jun 29, 2018Updated 7 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.
- MDToolbox: A MATLAB/Octave toolbox for statistical analysis of molecular dynamics trajectories☆26Dec 7, 2019Updated 6 years ago
- A Python module for scripting with Q-Chem☆14Aug 16, 2022Updated 3 years ago
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆61Nov 30, 2022Updated 3 years ago
- Water Network-Augmented Two-State model for Protein−Ligand Binding Affinity Prediction☆12Jun 10, 2023Updated 2 years ago
- Molecular structure optimizer☆130Dec 17, 2022Updated 3 years ago
- TD-DMRG and VHCI package☆11Jul 24, 2025Updated 9 months ago
- ☆54Apr 21, 2026Updated last week
- Program for robust fitting of bonded Molecular Mechanics parameters☆15Jun 30, 2015Updated 10 years ago
- This is the shared package to simulate pulse propagation in bulk material (solid and gas) with 3D-UPPE☆13Apr 1, 2026Updated last month
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Full data of our published papers☆12Oct 11, 2018Updated 7 years ago
- A Python code to quickly derive ab initio parameterized force fields.☆44Nov 7, 2023Updated 2 years ago
- A program for calculating gaussian beam propagation, with a working mac version☆14Sep 26, 2024Updated last year
- Realtime Extensions to PySCF (TDDFT etc.)☆11Sep 11, 2017Updated 8 years ago
- Analytic signal spectrograms with optimized time-frequency resolution☆10Oct 6, 2020Updated 5 years ago
- Julia toolbox for molecular simulations☆23Jan 18, 2017Updated 9 years ago
- Code for "Physics-driven deep learning enables temporal compressive coherent diffraction imaging"☆16Sep 18, 2022Updated 3 years ago
- BSE code for core spectroscopy☆25Aug 5, 2025Updated 8 months ago
- i-PI: a universal force engine☆293Updated this week
- 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.
- Simulation Framework for High-Harmonic Generation☆15Apr 17, 2020Updated 6 years ago
- Sample code from Allen & Tildesley's Computer Simulation of Liquids, 1st Ed. See https://github.com/Allen-Tildesley/examples for moderni…☆18Sep 10, 2017Updated 8 years ago
- ☆34Jan 31, 2024Updated 2 years ago
- A tool for performing post-processing of lammps log files☆12Jul 28, 2021Updated 4 years ago
- Open Source Antibiotics Series 2☆10Jan 23, 2023Updated 3 years ago
- A highly parallel code for studying laser atom interactions in ultrafast physics. The code solves the time dependent Schrodinger Equation…☆22May 23, 2021Updated 4 years ago
- A python package to help Coherent Diffraction Imaging (CDI) practitioners in their analysis.☆15Mar 7, 2026Updated last month
- ☆20Aug 10, 2023Updated 2 years ago
- ☆12Feb 13, 2019Updated 7 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆15Nov 13, 2022Updated 3 years ago
- Tensorflow + Molecules = TensorMol☆276Feb 11, 2021Updated 5 years ago
- ☆88Oct 9, 2025Updated 6 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆79Updated this week
- Julia utilities for reading in and analyzing Gromacs simulation results☆18Oct 3, 2020Updated 5 years ago
- ☆10May 1, 2025Updated 11 months ago
- Python projects☆14Oct 31, 2022Updated 3 years ago