☆20Nov 19, 2024Updated last year
Alternatives and similar repositories for ASE-PLUMED_tutorial
Users that are interested in ASE-PLUMED_tutorial are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Python package for enhancing VASP AIMD simulations and analysis☆13Jul 1, 2025Updated last year
- Source code and examples for searching structures using RANGE☆15Updated this week
- Code with CliqueFlowmer model for Optimal Computational Materials Discovery☆17Apr 21, 2026Updated 4 months ago
- Building MD simulations for polymer electrolyte system☆14Oct 6, 2025Updated 10 months ago
- ☆25Jan 5, 2026Updated 7 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.
- A Python library for constructing polymer topologies and coordinates☆22Sep 23, 2025Updated 11 months ago
- Diffusion model for transition state prediction☆48Nov 30, 2023Updated 2 years ago
- A Python implementation of the direct MaxFlux method for transition state search☆45Aug 16, 2026Updated 2 weeks ago
- REICO-unbiased random sampling to generate diverse datasets encompassing a wide range of atomic configurations and bonding scenarios. EML…☆32Feb 14, 2025Updated last year
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆54Updated this week
- A tool collection of the Computational Materials Chemistry group at the Ruhr-University Bochum☆16Jan 28, 2026Updated 7 months ago
- Agent skills to run computational-chemistry tasks, used in OpenClaw☆132Updated this week
- An interactive viewer☆14Jun 17, 2020Updated 6 years ago
- ☆26Oct 8, 2025Updated 10 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.
- Right into the Saddle: Stereochemistry-Aware Generation of Molecular Transition States☆25Aug 9, 2026Updated 3 weeks ago
- Benchmark CPUs and GPUs by running molecular dynamics simulations in LAMMPS☆15Oct 25, 2022Updated 3 years ago
- Machine learning code used in "Quantum Chemistry Informed Active Learning to Accelerate the Design and Discovery of Sustainable Energy St…☆12Feb 24, 2020Updated 6 years ago
- Utility scripts and programs for VASP calculations☆31Jul 27, 2026Updated last month
- Enhanced sampling in the representation space of atomistic neural networks.☆17Updated this week
- End-to-end Reaction-Path Modeling from PDB Structures Using Machine-Learning Interatomic Potentials☆15Updated this week
- Pragmatic scripts to plot and process VASP output, mostly for MD.☆14Oct 15, 2020Updated 5 years ago
- Zero Shot Molecular Generation via Similarity Kernels☆31Aug 27, 2025Updated last year
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆52Jan 21, 2026Updated 7 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.
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆28Jul 15, 2026Updated last month
- A repository providing jupyter notebooks and simulation inputs that accompany the mini course Hands-on tutorials: Advanced sampling metho…☆25Sep 26, 2024Updated last year
- A package to process electrochemical results from atomistic simulations.☆17Jun 5, 2026Updated 2 months ago
- Input files for ASE-MC manuscript☆33Jul 30, 2026Updated last month
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆108Updated this week
- This is the data file associated with the publication "User-defined Electrostatic Potentials in DFT Supercell Calculations: Implementatio…☆17Apr 16, 2026Updated 4 months ago
- An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials☆23Jun 6, 2026Updated 2 months ago
- For advanced physics-driven combined with neural network enhancement force field.☆19Mar 9, 2026Updated 5 months ago
- scalable molecular simulation☆143Apr 28, 2026Updated 4 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ML potentials via transfer learning☆30Jul 28, 2026Updated last month
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆30Updated this week
- A lammps fix module to perform path integral molecular dynamics (PIMD) tasks.☆11May 28, 2022Updated 4 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆34Aug 13, 2026Updated 2 weeks ago
- ☆18Dec 3, 2025Updated 8 months ago
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆18Jun 5, 2023Updated 3 years ago
- A widget to visualize and edit atomic structures in Jupyter Notebook☆49Feb 20, 2026Updated 6 months ago