Computational Chemistry Data Management Library for Machine Learning Force Field Development
☆21Oct 7, 2026Updated 3 weeks ago
Alternatives and similar repositories for ichor
Users that are interested in ichor are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Quantum Chemistry Teaching Labs and Exercises☆12Aug 16, 2022Updated 4 years ago
- Code for "Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Dataset"☆12Apr 9, 2024Updated 2 years ago
- Numerical inversion package for time-domain Nuclear Magnetic Resonance (NMR) relaxation and diffusion experiments. Click on the link bel…☆14Oct 16, 2026Updated 2 weeks ago
- Repository of Quantum Datasets Publicly Available☆70Jun 19, 2025Updated last year
- ☆12Jun 11, 2026Updated 4 months ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Transfrormation between Cartesian coordinates and redundant internal coordinates☆27Jun 2, 2022Updated 4 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 3 years ago
- Donostia Natural Orbital Functional Software☆31May 18, 2026Updated 5 months ago
- ☆23Oct 23, 2026Updated last week
- MolSSI Integral Reference Project☆30Feb 27, 2021Updated 5 years ago
- A Python package for data-mining the QM9 dataset☆21Mar 14, 2025Updated last year
- Using quantum chemical computation to find important reactions without requiring human intuition.☆21May 9, 2018Updated 8 years ago
- Coupled cluster models for both purely electron and coupled electron-boson models, with a focus on generality and model extensibility.☆13Apr 16, 2026Updated 6 months ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆61Oct 1, 2026Updated 3 weeks 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.
- This library tackles the construction and efficient execution of computational chemistry workflows☆55Feb 1, 2024Updated 2 years ago
- Registry for Molecular Simulation Packages☆11Dec 16, 2022Updated 3 years ago
- Libint2 interface to Julia☆14Sep 10, 2020Updated 6 years ago
- ☆11Aug 29, 2022Updated 4 years ago
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆18Jun 5, 2023Updated 3 years ago
- systematic molecular fragmentation by annihilation☆11Nov 11, 2019Updated 6 years ago
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- Quantum chemical simulation in Julia☆10Aug 15, 2020Updated 6 years ago
- Linear Scaling Electronic Structure☆13Jan 3, 2017Updated 9 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.
- molecular point group symmetry lib☆21May 25, 2026Updated 5 months ago
- moved to https://github.com/Zhaoyilunnn/qdao☆10Aug 30, 2023Updated 3 years ago
- An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials☆23Jun 6, 2026Updated 4 months ago
- Pretrained model for molecular wavefunctions☆69Aug 24, 2026Updated 2 months ago
- A high-performance toolkit for atomistic simulations in JAX.☆236Updated this week
- VibroML: Machine-Learning Vibrational Analysis & Stability☆11Updated this week
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated 2 years ago
- Data for QM9 molecules and reactions with 76 functionals and 3 basis sets☆12Sep 6, 2022Updated 4 years ago
- QuantumDNA is an open-source Python package for simulating exciton and charge transfer in DNA using quantum mechanical methods. Designed …☆13Sep 23, 2026Updated last month
- 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.
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Jul 4, 2026Updated 3 months ago
- A Framework for Database Accelerated Quantum Chemistry☆11Jul 30, 2024Updated 2 years ago
- high-performance accurate quantum many-body and quantum chemistry calculations☆29Sep 29, 2026Updated last month
- A molecular integral code generator☆12Feb 7, 2016Updated 10 years ago
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated 2 years ago
- Make a bunch of molecules☆98Nov 22, 2024Updated last year
- Quick Reaction Coordinate: normal mode displacement of transition structures☆45Sep 27, 2026Updated last month