mir-group / allegro-pol
☆19Updated last month
Alternatives and similar repositories for allegro-pol:
Users that are interested in allegro-pol are comparing it to the libraries listed below
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆22Updated last week
- Alchemical machine learning interatomic potentials☆15Updated 6 months ago
- Training and evaluating machine learning models for atomistic systems.☆31Updated this week
- Pushing the Pareto front of band gap and permittivity with ML-guided dielectric materials discovery incl. experimental synthesis and char…☆10Updated this week
- A collection of files related to machine learning force fields☆21Updated last year
- ⚛ download and manipulate atomistic datasets☆44Updated 4 months ago
- Evaluation of universal machine learning force-fields https://arxiv.org/abs/2412.10516☆35Updated last week
- A fully featured ASE calculator for xTB☆18Updated 6 months ago
- ☆26Updated this week
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated 9 months ago
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics☆56Updated this week
- ☆25Updated 6 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆26Updated 3 weeks ago
- ☆11Updated this week
- python workflow toolkit☆39Updated 2 months ago
- Tools for machine learnt interatomic potentials☆28Updated last week
- ☆15Updated this week
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆12Updated last week
- Software for evaluating pareto-optimal synthesis pathways☆25Updated 11 months ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated 6 months ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆18Updated last month
- Reproduction of CGCNN with fine-tuning for predicting material properties☆15Updated this week
- Phonons from ML force fields☆19Updated last month
- Compute neighbor lists for atomistic systems☆53Updated 2 weeks ago
- ☆21Updated last year
- A software for automating materials science computations☆30Updated 3 weeks ago
- ☆22Updated 2 years ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Atomistic machine learning models you can use everywhere for everything☆15Updated this week
- Adds Orb Model functionality to LAMMPS via Python wrapping☆13Updated last month