metatomic-ase
ASE integration for metatomic models.
This package allows you to use metatomic models as ASE
Calculator, integrating with any workflow based on ASE.
Installation
pip install metatomic-ase
Usage
import ase.io
from metatomic_ase import MetatomicCalculator
# load atoms
atoms = ase.io.read("...")
# create a calculator from a saved .pt model
atoms.calc = MetatomicCalculator("model.pt", device="cuda")
# from here, all the normal ASE functionality is available
print(atoms.get_forces())
print(atoms.get_potential_energies())
For full documentation, see the ASE engine page in metatomic documentation.
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
metatomic_ase-0.1.4.tar.gz
(24.1 kB
view details)
Built Distribution
Filter files by name, interpreter, ABI, and platform.
If you're not sure about the file name format, learn more about wheel file names.
Copy a direct link to the current filters
File details
Details for the file metatomic_ase-0.1.4.tar.gz.
File metadata
- Download URL: metatomic_ase-0.1.4.tar.gz
- Upload date:
- Size: 24.1 kB
- Tags: Source
- Uploaded using Trusted Publishing? No
- Uploaded via:
twine/6.2.0 CPython/3.14.4
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 |
e6a2b021cb0c3fe5879542f2e78f82319300c012e11f8da03a666cbde090bdae
|
|
| MD5 |
2e14f59a47274eacb8f71733b59a672c
|
|
| BLAKE2b-256 |
09726ea126b34254cc3049effae0016b49f0f4bbba6858f723c837e8ffc313e9
|
File details
Details for the file metatomic_ase-0.1.4-py3-none-any.whl.
File metadata
- Download URL: metatomic_ase-0.1.4-py3-none-any.whl
- Upload date:
- Size: 22.5 kB
- Tags: Python 3
- Uploaded using Trusted Publishing? No
- Uploaded via:
twine/6.2.0 CPython/3.14.4
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 |
edcbce6a41b3070ca1f3521481ad901f703147f5e1344c40794a712b26fe3595
|
|
| MD5 |
00998b20dbb5bbe89f02b474431d4eec
|
|
| BLAKE2b-256 |
3aa1a682154680fd75acc9bc0fb8e5c2187a4317f9f366e2d237abe1d391f7b4
|
