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 5 years ago
- Tools related to X-ray absorption spectroscopy (XAS)☆19Jul 5, 2024Updated 2 years ago
- 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 5 months ago
- ☆18Jul 6, 2023Updated 3 years 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.
- LaTeX/Python code for maintaining my CV; integrates with website code (see rkurchin.github.io repo)☆15Jun 14, 2022Updated 4 years ago
- ☆13Oct 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.☆35Updated this 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)☆19Updated this week
- 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.
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆44Updated this week
- ☆11Apr 22, 2024Updated 2 years ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Jul 6, 2026Updated 2 weeks ago
- ☆12Sep 9, 2020Updated 5 years ago
- Atomic interaction potentials based on artificial neural networks☆128Apr 16, 2026Updated 3 months ago
- General purpose tools for high-throughput catalysis☆104May 20, 2025Updated last year
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆18Jun 9, 2021Updated 5 years ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆44May 28, 2026Updated last month
- Course materials for NANO 106 - Crystallography of Materials☆36Feb 19, 2026Updated 5 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Quantum to Molecular Mechanics (Q2MM)☆25May 8, 2026Updated 2 months ago
- Utilities for ab initio modeling suite CRYSTAL, developed in Turin University☆11Aug 28, 2025Updated 10 months ago
- ☆55Jul 13, 2022Updated 4 years ago
- Correlation: A high-performance, Material Design GUI tool for the structural and dynamic analysis of liquids, amorphous solids, and cryst…☆22Updated this week
- Radial Distribution Function(rdf) 镜像分布函数计算☆15Nov 29, 2020Updated 5 years ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 4 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆44Oct 8, 2024Updated last year
- Common molecule fragments for visualization in Avogadro☆17Apr 1, 2026Updated 3 months ago
- A literature database☆83Apr 7, 2026Updated 3 months ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆40Updated this week
- ase interface for Quantum Espresso☆22Feb 27, 2021Updated 5 years ago
- ☆23May 1, 2023Updated 3 years ago
- Supporting materials for "An Adaptive Machine Learning Strategy for Accelerating Discovery of Perovskite Electrocatalysts".☆29Nov 13, 2019Updated 6 years ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆24Dec 8, 2020Updated 5 years ago
- metallocage construction and binding affinity calculations☆16May 30, 2023Updated 3 years ago
- Python scripts to postprocess Quantum Espresso calclations.☆20Mar 21, 2020Updated 6 years ago