stfc / janus-coreLinks
Tools for machine learnt interatomic potentials
☆42Updated last week
Alternatives and similar repositories for janus-core
Users that are interested in janus-core are comparing it to the libraries listed below
Sorting:
- Cross-platform Optimizer for ML Interatomic Potentials☆23Updated 4 months ago
- A collection of files related to machine learning force fields☆22Updated 2 years ago
- dataset augmentation for atomistic machine learning☆22Updated 2 months ago
- ⚛ download and manipulate atomistic datasets☆48Updated 2 months ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 9 months ago
- Alchemical machine learning interatomic potentials☆32Updated last year
- Quick Uncertainty and Entropy via STructural Similarity☆55Updated 2 weeks ago
- ☆40Updated last month
- MACE_Osaka24 models☆25Updated last year
- Heat-conductivity benchmark test for foundational machine-learning potentials☆29Updated 5 months ago
- python workflow toolkit☆43Updated last month
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated last week
- A fully featured ASE calculator for xTB☆22Updated last year
- Calculation of vibrational spectra with quantum nuclear motion☆12Updated last year
- ☆12Updated last week
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated 2 years ago
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆18Updated last month
- Library for Crystal Symmetry in Rust☆69Updated last week
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated last year
- 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
- ☆11Updated last year
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated 2 weeks ago
- This repository contains the official PyTorch implementation of MatRIS.☆21Updated 2 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆41Updated 3 months ago
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆52Updated this week
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated last year
- materials science related animations☆13Updated last year
- Create new MOFs by combining generative AI and simulation on HPC☆27Updated 3 months ago
- ☆17Updated 10 months ago