☆18Nov 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
Sorting:
- ☆19Jan 5, 2026Updated 2 months ago
- Python package for enhancing VASP AIMD simulations and analysis☆13Jul 1, 2025Updated 8 months 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
- An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials☆22Feb 13, 2026Updated last month
- Pragmatic scripts to plot and process VASP output, mostly for MD.☆12Oct 15, 2020Updated 5 years ago
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆17Jun 5, 2023Updated 2 years ago
- Repository for predicting conductivities through Arrhenius parameters for polymer electrolytes.☆23Jul 29, 2024Updated last year
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- ☆64Dec 9, 2024Updated last year
- Deep Learning And Applied Artificial Intelligence Project 2019/2020 - Molecular Synthesis & Reconstruction☆13Aug 31, 2021Updated 4 years ago
- 用于解锁密码加密的pptx文件，使其可以编辑。☆13May 6, 2021Updated 4 years ago
- polygon (ring network) discovery from XYZ files☆11Jun 21, 2016Updated 9 years ago
- Python computational experiment management☆12Jul 21, 2022Updated 3 years ago
- Stochastic model for lava flows☆13Apr 15, 2024Updated last year
- ☆13Feb 3, 2026Updated last month
- REICO-unbiased random sampling to generate diverse datasets encompassing a wide range of atomic configurations and bonding scenarios. EML…☆24Feb 14, 2025Updated last year
- Python program for aggregation and reaction☆23Oct 6, 2024Updated last year
- Code to analyze molecular dynamics trajectory☆18Nov 13, 2024Updated last year
- A repository providing jupyter notebooks and simulation inputs that accompany the mini course Hands-on tutorials: Advanced sampling metho…☆22Sep 26, 2024Updated last year
- add the influence of external field to REANN model☆26Sep 20, 2024Updated last year
- ⚛ download and manipulate atomistic datasets☆48Nov 25, 2025Updated 3 months ago
- Utopia is a comprehensive modelling framework for complex and evolving systems. Docs @ https://docs.utopia-project.org — NOTE: This repos…☆20Nov 14, 2024Updated last year
- Zero Shot Molecular Generation via Similarity Kernels☆28Aug 27, 2025Updated 6 months ago
- Automated reaction discovery and dataset generation with the growing string method☆22Feb 6, 2020Updated 6 years ago
- Create atomistic structures with ASE, rdkit and packmol☆24Mar 9, 2026Updated last week
- This repository contains the official PyTorch implementation of MatRIS.☆28Nov 7, 2025Updated 4 months ago
- Modify the keras MNIST examples to use the new Fashion-MNIST dataset from @zalandoresearch☆10Dec 20, 2017Updated 8 years ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆45Updated this week
- My RE (reservoir engineering) Python code☆12Apr 18, 2022Updated 3 years ago
- graph2mat: Graph to matrix conversion☆21Jan 19, 2026Updated 2 months ago
- Set of simple mathematical classes in C# (Vectors, Matrixes, Polynoms, Systems of linear equations, Integrals methods, Complex numbers, R…☆13Nov 30, 2021Updated 4 years ago
- Grid Generation☆11Mar 7, 2024Updated 2 years ago
- Contains Jupyter notebooks and other materials prepared for the course Numerical Methods offered at TIFR Hyderabad (https://moldis-group.…☆12Dec 26, 2022Updated 3 years ago
- scalable molecular simulation☆141Mar 12, 2026Updated last week
- ☆17May 12, 2015Updated 10 years ago
- ☆13Dec 14, 2024Updated last year
- ☆13Updated this week
- Computational Chemistry Data Management Library for Machine Learning Force Field Development☆21Updated this week