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
- Set of Kohn-Sham DFT inputs (CASTEP format) for which the SCF iterations are difficult to converge☆13Aug 14, 2019Updated 7 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆29Jun 19, 2023Updated 3 years ago
- An API for the Polarizable Continuum Model☆38May 31, 2023Updated 3 years ago
- Inputs and hand-outs for a PIMD tutorial based on i-PI☆15Jun 29, 2018Updated 8 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.
- A Python module for scripting with Q-Chem☆14Aug 16, 2022Updated 4 years ago
- ☆61Updated this week
- Program for robust fitting of bonded Molecular Mechanics parameters☆15Jun 30, 2015Updated 11 years ago
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆62Nov 30, 2022Updated 3 years ago
- TD-DMRG and VHCI package☆12Jul 24, 2025Updated last year
- MDToolbox: A MATLAB/Octave toolbox for statistical analysis of molecular dynamics trajectories☆27Dec 7, 2019Updated 6 years ago
- Water Network-Augmented Two-State model for Protein−Ligand Binding Affinity Prediction☆12Jun 10, 2023Updated 3 years ago
- Molecular structure optimizer☆133Jul 18, 2026Updated 2 months ago
- Full data of our published papers☆12Oct 11, 2018Updated 7 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.
- A python-based graphical user interface for common BCA codes☆14Sep 24, 2025Updated 11 months ago
- A Python code to quickly derive ab initio parameterized force fields.☆43Nov 7, 2023Updated 2 years ago
- Analytic signal spectrograms with optimized time-frequency resolution☆10Oct 6, 2020Updated 5 years ago
- Realtime Extensions to PySCF (TDDFT etc.)☆11Sep 11, 2017Updated 9 years ago
- This is the shared package to simulate pulse propagation in bulk material (solid and gas) with 3D-UPPE☆17Apr 1, 2026Updated 5 months ago
- BSE code for core spectroscopy☆25Aug 5, 2025Updated last year
- Trajectory-Based Coulomb-Corrected Strong Field Approximation☆13May 14, 2012Updated 14 years ago
- A python interface for the GROMACS molecular simulation package.☆24Jun 4, 2012Updated 14 years ago
- Julia toolbox for molecular simulations☆23Jan 18, 2017Updated 9 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- i-PI: a universal force engine☆319Updated this week
- molecular point group symmetry lib☆21May 25, 2026Updated 3 months ago
- A python package to help Coherent Diffraction Imaging (CDI) practitioners in their analysis.☆16Jul 3, 2026Updated 2 months ago
- ☆15Nov 13, 2022Updated 3 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 9 years ago
- ☆19Aug 10, 2023Updated 3 years ago
- ☆10May 1, 2025Updated last year
- A tool for performing post-processing of lammps log files☆12Jul 28, 2021Updated 5 years ago
- ☆38Jan 31, 2024Updated 2 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Open Source Antibiotics Series 2☆10Jan 23, 2023Updated 3 years ago
- Julia utilities for reading in and analyzing Gromacs simulation results☆19Oct 3, 2020Updated 5 years ago
- ☆89Oct 9, 2025Updated 11 months ago
- Tensorflow + Molecules = TensorMol☆277Feb 11, 2021Updated 5 years ago
- Solver for the Semiconductor Bloch Equations describing optical response of a semiconductor nano-structure on an optical excitation.☆20Jun 12, 2025Updated last year
- Python projects☆14Oct 31, 2022Updated 3 years ago
- Faster X-ray Bragg Peak Analysis with Deep Learning☆17Apr 12, 2022Updated 4 years ago