WMD-group / MLFF
A collection of files related to machine learning force fields
☆21Updated last year
Alternatives and similar repositories for MLFF:
Users that are interested in MLFF are comparing it to the libraries listed below
- Vote on whether you think predicted crystal structures could be synthesised☆15Updated 5 months ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆12Updated 2 months ago
- ☆11Updated last year
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆11Updated this week
- Tools related to X-ray absorption spectroscopy (XAS)☆17Updated 6 months ago
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- A cookbook with recipes for atomic-scale modeling of materials and molecules☆18Updated 3 weeks ago
- ☆11Updated last month
- Python package to simulate differential absorption spectra of crystals from first principles☆25Updated 10 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆30Updated last year
- ☆26Updated last week
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆10Updated 6 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆30Updated last week
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆17Updated 6 months ago
- A Benchmarking Framework for Crystal GNNs☆17Updated last year
- A Python package for adding uncertainties to neural network models of chemical systems.☆25Updated 2 years ago
- Tracking citations of atomistic simulation engines☆19Updated 3 weeks ago
- Tutorials for using the pymatgen library☆25Updated this week
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Updated 2 years ago
- Quick tools for materials chemistry☆15Updated 7 months ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆18Updated 2 months ago
- Tools for machine learnt interatomic potentials☆20Updated this week
- A fully featured ASE calculator for xTB☆15Updated 2 months ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆12Updated 9 months ago
- predicting charges on MOF atoms via a message passing MOFs☆23Updated 4 years ago
- Alchemical machine learning interatomic potentials☆13Updated 2 months ago
- Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations☆12Updated last year
- Charge equilibration method for crystal structures☆11Updated 2 years ago
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆15Updated 10 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆18Updated 2 months ago