Atomic-Samplers / quansinoLinks
`quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms
☆29Updated last week
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☆41Updated 3 months ago
- zeo++ fork of the LSMO☆22Updated 3 years ago
- A collection of files related to machine learning force fields☆23Updated 2 years ago
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆27Updated 3 months ago
- Charge equilibration method for crystal structures☆16Updated 3 years ago
- Python interface for the zeo++ package☆15Updated 5 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated 2 years ago
- Licensed under Academic Non-Commercial Share-Alike License☆17Updated 4 months ago
- A Benchmarking Framework for Crystal GNNs☆20Updated 2 years ago
- ☆40Updated last month
- This repository contains the official PyTorch implementation of MatRIS.☆17Updated 2 months ago
- Tutorial exercises for the OPTIMADE API☆17Updated 2 years ago
- Phonons from ML force fields☆23Updated 6 months ago
- A collection of tools I created related to the molecular simulations package RASPA.☆12Updated 2 years ago
- Reproduction of CGCNN for predicting material properties☆23Updated last week
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆28Updated 5 months ago
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆16Updated 11 months ago
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆20Updated last year
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆23Updated 2 weeks ago
- Python package to interact with high-dimensional representations of the chemical elements☆47Updated last week
- Basic sanity checks for MOFs.☆35Updated 2 years ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆55Updated 2 months ago
- Alchemical machine learning interatomic potentials☆32Updated last year
- Cross-platform Optimizer for ML Interatomic Potentials☆23Updated 4 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆31Updated last week
- A Python package for the creation of input files for CP2K, MACE-torch, MatterSim, SevenNet, ORB and Grace as well as the post-processing …☆24Updated last week
- AiiDA workflows for the LSMO laboratory at EPFL☆10Updated 2 years ago
- Random symmetric initialization of crystals☆25Updated 8 years ago
- ☆17Updated 2 weeks ago
- ☆25Updated 2 years ago