usnistgov / chipsffLinks
Evaluation of universal machine learning force-fields https://arxiv.org/abs/2412.10516
☆36Updated 3 weeks ago
Alternatives and similar repositories for chipsff
Users that are interested in chipsff are comparing it to the libraries listed below
Sorting:
- ☆21Updated this week
- ⚛ download and manipulate atomistic datasets☆44Updated 5 months ago
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics☆56Updated last week
- Alchemical machine learning interatomic potentials☆29Updated 6 months ago
- python workflow toolkit☆39Updated 3 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆42Updated 3 weeks ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆23Updated 3 months ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated 7 months ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆23Updated this week
- Tools for machine learnt interatomic potentials☆28Updated last week
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- ☆16Updated this week
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆81Updated last week
- SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27☆20Updated 2 weeks ago
- Phonons from ML force fields☆20Updated last month
- Training and evaluating machine learning models for atomistic systems.☆32Updated this week
- ☆21Updated last year
- Create atomistic structures with ASE, rdkit and packmol☆12Updated this week
- A collection of files related to machine learning force fields☆21Updated last year
- Compute neighbor lists for atomistic systems☆53Updated 2 weeks ago
- Pushing the Pareto front of band gap and permittivity with ML-guided dielectric materials discovery incl. experimental synthesis and char…☆10Updated last week
- MACE_Osaka24 models☆14Updated 5 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆27Updated last month
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆18Updated last month
- Chemical intuition for surface science in a package.☆34Updated 2 weeks ago
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆12Updated 2 weeks ago
- Python package to interact with high-dimensional representations of the chemical elements☆43Updated this week
- ☆25Updated last year
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- Cross-platform Optimizer for ML Interatomic Potentials☆18Updated 6 months ago