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 6 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 3 years ago
- ☆59Updated 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☆61Nov 30, 2022Updated 3 years ago
- TD-DMRG and VHCI package☆11Jul 24, 2025Updated 11 months ago
- MDToolbox: A MATLAB/Octave toolbox for statistical analysis of molecular dynamics trajectories☆26Dec 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☆130Updated this week
- Full data of our published papers☆12Oct 11, 2018Updated 7 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- A Python code to quickly derive ab initio parameterized force fields.☆43Nov 7, 2023Updated 2 years ago
- A python-based graphical user interface for common BCA codes☆14Sep 24, 2025Updated 9 months ago
- Analytic signal spectrograms with optimized time-frequency resolution☆10Oct 6, 2020Updated 5 years ago
- Realtime Extensions to PySCF (TDDFT etc.)☆11Sep 11, 2017Updated 8 years ago
- This is the shared package to simulate pulse propagation in bulk material (solid and gas) with 3D-UPPE☆15Apr 1, 2026Updated 3 months ago
- Trajectory-Based Coulomb-Corrected Strong Field Approximation☆12May 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
- i-PI: a universal force engine☆309Updated this week
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- molecular point group symmetry lib☆20May 25, 2026Updated last month
- A python package to help Coherent Diffraction Imaging (CDI) practitioners in their analysis.☆16Jul 3, 2026Updated 2 weeks ago
- ☆15Nov 13, 2022Updated 3 years ago
- ☆20Aug 10, 2023Updated 2 years ago
- ☆36Jan 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
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆83Jul 10, 2026Updated last week
- Julia utilities for reading in and analyzing Gromacs simulation results☆19Oct 3, 2020Updated 5 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- ☆88Oct 9, 2025Updated 9 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 framework for generating and validating pseudo potentials☆52Nov 8, 2023Updated 2 years ago
- Python projects☆14Oct 31, 2022Updated 3 years ago
- Faster X-ray Bragg Peak Analysis with Deep Learning☆16Apr 12, 2022Updated 4 years ago
- PIMC++ : Path Integral Monte Carlo suite☆19Nov 3, 2014Updated 11 years ago