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Firefly
Active Learning Molecular Dynamics with MACE potentials and DFT reference calculations (SIESTA or Quantum ESPRESSO).
Installation
pip install .
Or in editable mode (for development):
pip install -e .
Usage
firefly parameters.json
Parameters (parameters.json)
| Key | Required | Description |
|---|---|---|
file |
yes | Path to the atomic structure file (.xyz, etc.) |
ensemble |
yes | MD ensemble: iso, aniso, nptz, nptxy, bussi, ortho |
code |
yes | DFT code: siesta or qe |
cmd |
yes | Command to run the DFT code |
thresh |
yes | Uncertainty threshold for active learning |
n_models |
yes | Number of MACE models in the committee |
atoms |
siesta only | Dict mapping element symbols to atomic numbers |
gpus |
no | Number of GPUs (default: 1) |
T_begin |
no | Initial temperature in K (default: 300) |
T_final |
no | Final temperature in K (default: 300) |
pressure |
no | Pressure in bar (default: 0) |
dt |
no | Time step in fs (default: 0.5) |
time |
no | Total simulation time in fs (default: 100000) |
patience |
no | Steps before forcing DFT call (default: 1000) |
active |
no | Uncertainty metric: energy or force (default: energy) |
epoch |
no | Training epochs per retraining step (default: 10) |
premodel |
no | Model name prefix (default: model) |
1 maintainer
Metadata
1 maintainer
Release files for firefly-activemd 0.3.0
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| firefly_activemd-0.3.0.tar.gz | 9.0 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| firefly_activemd-0.3.0-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 19.4 kB
Release files / firefly_activemd-0.3.0.tar.gz
| Download URL | firefly_activemd-0.3.0.tar.gz |
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| Size | 9.0 kB |
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Release files / firefly_activemd-0.3.0-py3-none-any.whl
| Download URL | firefly_activemd-0.3.0-py3-none-any.whl |
|---|---|
| Size | 10.4 kB |
| Tags | Python 3 |
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