Atomic-Samplers / quansinoLinks
`quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms
☆28Updated 2 weeks ago
Alternatives and similar repositories for quansino
Users that are interested in quansino are comparing it to the libraries listed below
Sorting:
- A molecular simulation package integrating MLFFs in MOFs for DAC☆38Updated last month
- zeo++ fork of the LSMO☆20Updated 2 years ago
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆24Updated last month
- A collection of files related to machine learning force fields☆23Updated 2 years ago
- Python interface for the zeo++ package☆15Updated 3 months ago
- Tutorial exercises for the OPTIMADE API☆16Updated 2 years ago
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- A Benchmarking Framework for Crystal GNNs☆20Updated last year
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- ☆29Updated last week
- Reproduction of CGCNN for predicting material properties☆23Updated 2 weeks ago
- This repository contains the official PyTorch implementation of MatRIS.☆15Updated 2 weeks ago
- Licensed under Academic Non-Commercial Share-Alike License☆14Updated 2 months ago
- A collection of tools I created related to the molecular simulations package RASPA.☆12Updated last year
- Cross-platform Optimizer for ML Interatomic Potentials☆20Updated 2 months ago
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆11Updated this week
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆23Updated 7 months ago
- ☆16Updated 3 months ago
- Basic sanity checks for MOFs.☆32Updated 2 years ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆13Updated 2 months ago
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆22Updated last year
- AiiDA workflows for the LSMO laboratory at EPFL☆10Updated 2 years ago
- Python package for enhancing VASP AIMD simulations and analysis☆13Updated 4 months ago
- Phonons from ML force fields☆23Updated 4 months ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆14Updated this week
- Alchemical machine learning interatomic potentials☆31Updated last year
- Heat-conductivity benchmark test for foundational machine-learning potentials☆29Updated 3 months ago
- Python package to interact with high-dimensional representations of the chemical elements☆46Updated last week
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆26Updated 3 months ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆16Updated 7 months ago