Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)
☆29May 1, 2021Updated 5 years ago
Alternatives and similar repositories for MLP-beginners-guide
Users that are interested in MLP-beginners-guide are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A collection of tools and databases for atomistic machine learning☆48Jun 13, 2021Updated 4 years ago
- Tools related to X-ray absorption spectroscopy (XAS)☆19Jul 5, 2024Updated last year
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Jul 28, 2021Updated 4 years ago
- ☆16Jan 22, 2026Updated 3 months ago
- ☆18Jul 6, 2023Updated 2 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- LaTeX/Python code for maintaining my CV; integrates with website code (see rkurchin.github.io repo)☆15Jun 14, 2022Updated 3 years ago
- ☆12Oct 21, 2018Updated 7 years ago
- Repository with conda recipes for LAMMPS, GROMACS, etc (WIP)☆11Apr 11, 2024Updated 2 years ago
- tools for graph-based machine-learning potentials in jax☆27Apr 9, 2024Updated 2 years ago
- Toyota Research Institute X-ray Spectroscopy. Tools for machine learning of XANES.☆12Jan 31, 2022Updated 4 years ago
- Simple HPC queuing system adapter for Python on based jinja templates to automate the submission script creation.☆34May 11, 2026Updated last week
- ☆10Mar 31, 2023Updated 3 years ago
- ☆12Aug 15, 2023Updated 2 years ago
- Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)☆19Apr 23, 2026Updated 3 weeks ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- ☆11Apr 22, 2024Updated 2 years ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Aug 26, 2025Updated 8 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆42Updated this week
- ☆12Sep 9, 2020Updated 5 years ago
- Atomic interaction potentials based on artificial neural networks☆128Apr 16, 2026Updated last month
- General purpose tools for high-throughput catalysis☆104May 20, 2025Updated last year
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆43Mar 14, 2026Updated 2 months ago
- Quantum to Molecular Mechanics (Q2MM)☆25May 8, 2026Updated last week
- Utilities for ab initio modeling suite CRYSTAL, developed in Turin University☆11Aug 28, 2025Updated 8 months 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.
- Course materials for NANO 106 - Crystallography of Materials☆36Feb 19, 2026Updated 3 months ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆17Jun 9, 2021Updated 4 years ago
- ☆53Jul 13, 2022Updated 3 years ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆44Oct 8, 2024Updated last year
- Common molecule fragments for visualization in Avogadro☆17Apr 1, 2026Updated last month
- Correlation: A high-performance, Material Design GUI tool for the structural and dynamic analysis of liquids, amorphous solids, and cryst…☆21Updated this week
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆33Jun 14, 2020Updated 5 years ago
- A literature database☆80Apr 7, 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.
- ☆23May 1, 2023Updated 3 years ago
- ase interface for Quantum Espresso☆22Feb 27, 2021Updated 5 years ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆23Dec 8, 2020Updated 5 years ago
- Python scripts to postprocess Quantum Espresso calclations.☆20Mar 21, 2020Updated 6 years ago
- Quantum machine learning (QML) molecular representations and core functions☆25Feb 21, 2026Updated 3 months ago
- A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities☆94May 3, 2026Updated 2 weeks ago
- metallocage construction and binding affinity calculations☆16May 30, 2023Updated 2 years ago