Implementation of the Reference Interaction-Site Model (RISM) equation
☆26Mar 26, 2025Updated last year
Alternatives and similar repositories for pyRISM
Users that are interested in pyRISM are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A generic solver for Ornstein-Zernike equations from liquid state theory☆16Apr 12, 2026Updated 3 weeks ago
- The Density Functional Theory for Electrolyte Solutions☆10Sep 13, 2022Updated 3 years ago
- ☆14Feb 8, 2022Updated 4 years ago
- ☆15Sep 5, 2025Updated 8 months ago
- A generic and fast solver of mode-coupling theory-like integrodifferential equations☆21Oct 10, 2025Updated 6 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries☆26Oct 4, 2024Updated last year
- SAPT energy calculator built using MDAnalysis and Psi4☆15May 26, 2025Updated 11 months ago
- Geometrical Counter-Poise Correction☆14Nov 19, 2024Updated last year
- Computational Chemistry Input Generator☆51Feb 12, 2026Updated 2 months ago
- Automated reaction discovery and dataset generation with the growing string method☆22Feb 6, 2020Updated 6 years ago
- The Expanded Package for IET Solvation☆13Feb 6, 2025Updated last year
- Basis set optimization library for quantum chemistry☆36Jun 27, 2025Updated 10 months ago
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 5 years ago
- A very simple quantum chemistry program☆10Jan 4, 2019Updated 7 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Tools for performing vibrational analysis on molecular systems.☆18Sep 15, 2023Updated 2 years ago
- The Ghent Quantum Chemistry Package for electronic structure calculations☆37Dec 12, 2025Updated 4 months ago
- A python package for classical Density Functional Theory (cDFT). This package allows you to find the equilibrium density profile of an in…☆28Jan 5, 2022Updated 4 years ago
- Entropy from PDB conformational ensembles☆13Mar 28, 2024Updated 2 years ago
- PyChemEngg is a python-based framework to promote problem solving and critical thinking in chemical engineering.☆15Oct 26, 2021Updated 4 years ago
- ☆11Mar 13, 2021Updated 5 years ago
- TiTiler demo APP with Sentinel and Landsat AWS Public Datasets☆15Jan 29, 2024Updated 2 years ago
- Massively parallel software for quantum chemistry calculations☆18May 9, 2022Updated 3 years ago
- A Python implementation of the direct MaxFlux method for transition state search☆38Apr 12, 2026Updated 3 weeks ago
- 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.
- A framework for conducting polymer reference interaction site model (PRISM) calculations☆49Apr 21, 2026Updated 2 weeks ago
- 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
- HQS Quantum Simulations' port from ProjectQ to Cirq☆11Sep 4, 2019Updated 6 years ago
- A TUI Pager for Markdown, a tool similar to man(1) or most(1), but renders Markdown in-terminal☆17Apr 19, 2024Updated 2 years ago
- I can't believe it's NonAbelian!☆33Jan 5, 2026Updated 4 months ago
- Scientific program for first-principles electron dynamics calculations☆19Jun 25, 2019Updated 6 years ago
- TUPÃ: Electric field analyses for molecular simulations☆24Feb 14, 2026Updated 2 months ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆88Jun 8, 2024Updated last year
- Systematic force field optimization.☆161Apr 22, 2026Updated 2 weeks ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ProteinGPT: Multimodal LLM for Protein Property Prediction and Structure Understanding☆34Apr 12, 2025Updated last year
- Open Computational Chemistry in C++☆28Updated this week
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆23Nov 27, 2020Updated 5 years ago
- Reusable DFT Grids for the Masses☆19Feb 6, 2026Updated 2 months ago
- ☆14Feb 20, 2025Updated last year
- Tutorial (in Japanese) on linear cross entropy benchmark using qulacs.☆12Dec 16, 2019Updated 6 years ago
- A Framework for Metropolis Monte Carlo Simulation of Molecular Systems☆72Mar 10, 2026Updated last month