Materials for the course Machine Learning for Molecular Engineering (MIT Spring 2021).
☆15May 15, 2021Updated 4 years ago
Alternatives and similar repositories for ML4MolEng
Users that are interested in ML4MolEng are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Oct 3, 2022Updated 3 years ago
- ☆38Jan 31, 2022Updated 4 years ago
- Centralized library for evaluation of generated images☆19Aug 7, 2023Updated 2 years ago
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆31Aug 20, 2025Updated 7 months ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Nov 18, 2024Updated last year
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- Frontend for evaluating humans on chemistry questions☆11Sep 1, 2024Updated last year
- ☆17Mar 24, 2025Updated last year
- A program to automatically generate volcano plots for catalysis.☆15Dec 6, 2024Updated last year
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated last year
- Julia Bindings for Atomic Simulation Environment☆38Nov 10, 2020Updated 5 years ago
- Primer of crystal symmetry and space group☆17Jan 7, 2026Updated 3 months ago
- A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data☆16Aug 24, 2025Updated 7 months ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Feb 25, 2026Updated last month
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆17Feb 21, 2024Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Code for CELL-E: Biological Zero-Shot Text-to-Image Synthesis for Protein Localization Prediction☆29Oct 1, 2023Updated 2 years ago
- Geometric super-resolution for molecular geometries☆42Jun 15, 2022Updated 3 years ago
- Recent Advances in Vision-Language Pre-training!☆32Jan 10, 2022Updated 4 years ago
- working with crystal structures☆21Jun 28, 2024Updated last year
- Course materials for "Applied AI for Materials Science and Engineering"☆73Mar 12, 2022Updated 4 years ago
- A 22.9 million carbon atom dataset☆15Mar 7, 2023Updated 3 years ago
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆98Apr 1, 2026Updated last week
- References, presentations and other resources☆15Oct 31, 2023Updated 2 years ago
- ☆19Jun 29, 2017Updated 8 years ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Pytorch differentiable molecular dynamics☆185Sep 5, 2022Updated 3 years ago
- Neural Network Force Field based on PyTorch☆289Feb 10, 2026Updated 2 months ago
- ☆21Aug 16, 2019Updated 6 years ago
- ☆20Apr 2, 2021Updated 5 years ago
- predicting charges on MOF atoms via a message passing MOFs☆24Aug 18, 2020Updated 5 years ago
- ☆10Mar 31, 2023Updated 3 years ago
- ☆25Jan 22, 2025Updated last year
- Generate symmetrized force constants☆27Updated this week
- ☆24Jul 27, 2022Updated 3 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- ☆22Jan 25, 2023Updated 3 years ago
- More efficient and faster version of pyscal☆29Mar 2, 2026Updated last month
- A collection of files related to machine learning force fields☆22Oct 25, 2023Updated 2 years ago
- Computes the Henry coefficient of methane in IRMOF-1☆10Oct 5, 2021Updated 4 years ago
- An overview of literature that discusses the use of machine learning for atomistic simulations☆43Apr 11, 2023Updated 3 years ago
- A course in numerical methods with Python for engineers and scientists: currently 5 learning modules, with student assignments.☆10Dec 6, 2017Updated 8 years ago
- Tracking citations of atomistic simulation engines☆27Mar 25, 2026Updated 2 weeks ago