Toolkit containing implementations of GPU-accelerated approximate kernel models and efficient atomic representations. Yields accurate models in lightning-fast time.
☆14May 16, 2024Updated 2 years ago
Alternatives and similar repositories for qml-lightning
Users that are interested in qml-lightning are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- CUDA implementations of MACE models☆23Aug 19, 2025Updated 11 months ago
- Script for generating the Many Body Distribution Functionals and Density of Functionals representations☆14Jan 28, 2025Updated last year
- Distributed system for scaling quantum chemistry computations☆20Jul 15, 2026Updated last week
- Mangola - A dynamic & responsive e-commerce website to sell best quality mangoes.☆21Mar 3, 2019Updated 7 years ago
- Solvent accessible surface area calculation☆21Mar 12, 2025Updated last year
- 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.
- Data Science for Materials - Collection of Open Educational Resources☆17Jun 18, 2025Updated last year
- Uchiwa is a simple yet effective open-source dashboard for the Sensu monitoring framework.☆20Aug 30, 2021Updated 4 years ago
- Quantum machine learning (QML) molecular representations and core functions☆25Feb 21, 2026Updated 5 months ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆14Jan 6, 2025Updated last year
- Electronegativity equilibration model for atomic partial charges☆26Updated this week
- Materials from the (virtual) 2021 RDKit UGM☆38Oct 22, 2021Updated 4 years ago
- Code for training a language model reaction predictor. (To accompany our paper on the OOD evaluation of reaction predictors).☆12Jan 13, 2025Updated last year
- Fast Numba-enabled CPU and GPU computations of Earth Mover's (scipy.stats.wasserstein_distance) and Euclidean distances.☆18Jan 3, 2025Updated last year
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Aug 28, 2023Updated 2 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.
- Modular computation tool chain library☆23Updated this week
- Repo for paper: stochastic tensor contraction for quantum chemistry☆23Updated this week
- This repo has the templates needed to build WebXR apps for visualizing and manipulating molecules☆14Mar 7, 2022Updated 4 years ago
- Python client for TeraChem Cloud☆13Jul 16, 2026Updated last week
- Python re-implementation of szabo.f☆10Jul 30, 2015Updated 10 years ago
- ☆29Feb 17, 2026Updated 5 months ago
- Extended conductor-like polarizable continuum solvation model☆26Mar 13, 2025Updated last year
- Serializing molecule 3D structures☆14Nov 27, 2024Updated last year
- ☆23Jan 25, 2023Updated 3 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.
- Wine for Exagear☆16Feb 20, 2017Updated 9 years ago
- Research repository to the publication: Navigating the Design Space of Equivariant Diffusion-Based Generative Models for De Novo 3D Molec…☆14Apr 2, 2024Updated 2 years ago
- An EVE Launcher supporting Inner Space and ISBoxer, and directly launching EVE. Secure password storage and 2fa☆31Nov 25, 2025Updated 7 months ago
- ☆25May 7, 2026Updated 2 months ago
- Code for ICLR 2024 paper "Towards Optimal Feature-Shaping Methods for Out-of-Distribution Detection"☆17Apr 20, 2024Updated 2 years ago
- 操作系统－电梯调度模拟☆12Oct 21, 2017Updated 8 years ago
- ☆14Jan 30, 2024Updated 2 years ago
- ☆70Jul 9, 2026Updated 2 weeks ago
- Command-line utilities and Python libraries designed to make life with VASP easier☆57Aug 30, 2019Updated 6 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.
- Object-oriented microkinetic modeling package using ASE☆21May 27, 2023Updated 3 years ago
- OpenMM plugin to define forces with neural networks☆31Jan 9, 2020Updated 6 years ago
- Material for a Jupyter-based Python tutorial, with Introductory, Advanced, Libraries modules☆56Jul 6, 2026Updated 2 weeks ago
- ☆48Jul 5, 2026Updated 2 weeks ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- Agent-based sequential learning software for materials discovery☆63Feb 7, 2024Updated 2 years ago
- Higher order equivariant graph neural networks for 3D point clouds☆49Jun 27, 2023Updated 3 years ago