☆18Jul 6, 2023Updated 3 years ago
Alternatives and similar repositories for MB-Fit
Users that are interested in MB-Fit are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- MBX is an energy and force calculator for data-driven many-body simulations.☆51Jul 29, 2026Updated 2 weeks ago
- ☆15Jan 30, 2022Updated 4 years ago
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆29May 1, 2021Updated 5 years ago
- TFN layers built using Tensorflow 2☆15Jul 15, 2021Updated 5 years ago
- Δ-QML for medicinal chemistry☆111May 5, 2025Updated last year
- 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.
- Implementation of Koopmans-compliant functionals in Quantum ESPRESSO☆17Jul 9, 2026Updated last month
- Examples for the freud library.☆15Aug 5, 2026Updated last week
- These are the slides associated with the GNN tutorial at the APS March Meeting☆21Mar 7, 2023Updated 3 years ago
- Amons-based quantum machine learning for quantum chemistry☆26Nov 4, 2025Updated 9 months ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆59May 3, 2024Updated 2 years ago
- python interface to tetgen☆10Dec 13, 2023Updated 2 years ago
- AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch☆62Jul 16, 2023Updated 3 years ago
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Mar 25, 2022Updated 4 years ago
- A wrapper for Multiwfn (Linux) written in bash.☆11Sep 10, 2019Updated 6 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.☆12Oct 20, 2019Updated 6 years ago
- A collection of utilities written in Modern Fortran☆10Sep 15, 2024Updated last year
- ☆16Mar 2, 2023Updated 3 years ago
- For advanced physics-driven combined with neural network enhancement force field.☆19Mar 9, 2026Updated 5 months ago
- Deep Coarse-grained Potentials via Relative Entropy Minimization☆18Feb 22, 2023Updated 3 years ago
- A... M... L...☆55Feb 18, 2022Updated 4 years ago
- a Python program for running QM/MM simulations using Q-Chem and OpenMM☆16Apr 24, 2022Updated 4 years ago
- Dynamic Radii Adjustment for COntinuum Solvation☆19Aug 22, 2025Updated 11 months ago
- ☆27Jan 20, 2022Updated 4 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- a python package for reduced density matrix techniques☆16Sep 4, 2020Updated 5 years ago
- Solvent accessible surface area calculation☆21Mar 12, 2025Updated last year
- Helpers for working with pymatgen structure graphs.☆12Feb 4, 2025Updated last year
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆48Sep 30, 2024Updated last year
- A generative model for molecular generation via multi-step chemical reactions☆14Jul 24, 2024Updated 2 years ago
- A collection of tools and databases for atomistic machine learning☆48Jun 13, 2021Updated 5 years ago
- This repo contains code and data of our contribution to the 2024 LLM Hackathon, materials' property prediction from textual descriptions …☆12May 9, 2024Updated 2 years ago
- high dimensional neural network potential☆24Dec 8, 2022Updated 3 years ago
- Julia implementation of various electron-correlation methods (main focus on coupled cluster methods).☆27Apr 23, 2026Updated 3 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- A python interface for the GROMACS molecular simulation package.☆24Jun 4, 2012Updated 14 years ago
- OpenGLaDOS chatbot using the llama3-70b-8192 and llama-3.3-70b-versatile LLMs.☆10Aug 3, 2026Updated last week
- ☆12Jul 20, 2026Updated 3 weeks ago
- Jupyter Book source files for 2022 MSD summer research internship.☆14Jul 10, 2023Updated 3 years ago
- Tinker-HP: High-Performance Massively Parallel Tinker for CPUs & GPUs☆101Jun 6, 2026Updated 2 months ago
- Hierarchical template correction for chemical reactions☆23Aug 9, 2024Updated 2 years ago
- Use convolutional neural net to detect segment and classify material phases and vessels in chemistry lab and other setting involving mate…☆28Oct 8, 2021Updated 4 years ago