use interpretable machine learning to explain chemical reactions
☆13Oct 9, 2021Updated 5 years ago
Alternatives and similar repositories for chem_interp
Users that are interested in chem_interp are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- davidson iterative diagonalizer☆12Jun 30, 2021Updated 5 years ago
- Variational Quantum Eigensolver (VQE) from scratch on molecular hydrogen☆16Feb 17, 2021Updated 5 years ago
- An ASE interface to Amesp☆13Oct 8, 2023Updated 3 years ago
- do the Fourier transform using the method of Padé approximants☆23Nov 4, 2024Updated last year
- Depiction of Potential Energy Surfaces☆15May 7, 2024Updated 2 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Code for deep learning models to predict molecular electronic properties.☆16Jan 19, 2024Updated 2 years ago
- The link to the website is at☆15Aug 12, 2015Updated 11 years ago
- Machine learning force field method on transition state searching in Catalyst☆15Sep 5, 2025Updated last year
- Repo of GAME-Net-UQ, a graph neural network with uncertainty quantification for predicting the DFT energy of adsorbed intermediates and t…☆20Mar 23, 2026Updated 6 months ago
- 3-D dielectric breakdown lightning on the GPU: Laplace field solver, NPW growth, Heidler/MTLE return stroke.☆38Aug 3, 2026Updated 2 months ago
- julia <3 clojure + macroexpansion☆12May 2, 2016Updated 10 years ago
- ☆14Jul 25, 2025Updated last year
- An open source program for the description of metastable electronic states in molecules.☆25Updated this week
- A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions usin…☆17Apr 24, 2026Updated 5 months 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.
- DFTB parameter optimization tools☆12Oct 5, 2023Updated 3 years ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 5 years ago
- Nuclear many-body course for 2018☆20Aug 5, 2022Updated 4 years ago
- ColabReaction☆22Dec 31, 2025Updated 9 months ago
- Cluster-Normalize-Activate Modules☆13Jan 13, 2025Updated last year
- ☆32May 12, 2026Updated 5 months ago
- Differentiable generalized eigensolver in JAX. Extracted from PYSCFAD implementation.☆27Jun 5, 2026Updated 4 months ago
- A simple cyclic voltammetry simulator, built as a MATLAB app. Based on Appendix B in Bard & Faulkner.☆14Sep 13, 2021Updated 5 years ago
- Chemical equilibrium for electrolytes system in pure python.☆28Mar 29, 2022Updated 4 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.
- Robust deep hedging and Non-linear generalized affine processes☆13Mar 7, 2025Updated last year
- 2D chemical structure image recognition toolkit☆12May 6, 2022Updated 4 years ago
- electrostatic model sandbox based on the MACE MLIP architecture☆37Aug 5, 2026Updated 2 months ago
- ☆65Updated this week
- A C++ library for evaluating non-orthogonal matrix elements in electronic structure☆28Feb 19, 2025Updated last year
- Automated discovery of reaction Mechanisms and Kinetics☆38Oct 9, 2026Updated last week
- Grade every agent, scraper and model in a claim's chain — provenance, trust scoring and audit evidence for LLM pipelines☆51Oct 12, 2026Updated last week
- ☆23Aug 18, 2026Updated 2 months ago
- ⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.☆65Updated this week
- 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.
- Python-based library for working with computational chemistry files☆23Oct 29, 2025Updated 11 months ago
- Reaction Network Graph Theoretical tool for automated mechanistic studies in computational homogeneous catalysis☆11Oct 3, 2023Updated 3 years ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆90Jun 8, 2024Updated 2 years ago
- Augmenting Polymer Datasets via Iterative Rearrangement☆13Jun 30, 2023Updated 3 years ago
- Automated reaction pathway search for gas-phase molecules☆64Updated this week
- Code for the manim animations in my Youtube Videos☆39Sep 26, 2026Updated 3 weeks ago
- Julia package to do symbolic spin adapted second quantization.☆14Aug 26, 2025Updated last year