mlsolve Keyword List
The mlsolve tool uses a Python script as an input file. Below are the supported variables that can be defined in this file.
General Parameters
- model
- Type:
str- Default:
'mace'- Options:
'mace','chgnet','sevennet'
Selects the Machine Learning Force Field model to use for the calculation.
'mace': Uses MACE (Multi-Atomic Cluster Expansion).'chgnet': Uses CHGNet (Charge-Informed Graph Neural Network).'sevennet': Uses SevenNet (Scalable Equivariance Enabled Neural Network).
- task
- Type:
str- Default:
'optimize'- Options:
'optimize','static'
Defines the type of calculation to perform.
'optimize': Performs a geometry optimization (relaxation).'static': Performs a single-point energy and force calculation without relaxing the structure.
- device
- Type:
str- Default:
'cpu'- Options:
'cpu','cuda','mps'
Specifies the computing device for the ML model. Use
'cuda'for NVIDIA GPUs or'mps'for Apple Silicon to significantly speed up calculations.
Optimization Parameters
- fmax
- Type:
float- Default:
0.05- Unit:
eV/Å
The maximum force threshold for convergence during geometry optimization. The relaxation stops when the maximum force on any atom is below this value.
- steps
- Type:
int- Default:
200
The maximum number of optimization steps allowed.
- cell_relax
- Type:
bool- Default:
True
Determines whether to relax the unit cell vectors along with atomic positions.
True: Relax both cell and positions (usesExpCellFilter).False: Relax only atomic positions (fixed cell).
- optimizer
- Type:
str- Default:
'BFGS'- Options:
'BFGS','FIRE','LBFGS'
Selects the optimization algorithm.
Output Control
- trajectory
- Type:
str- Default:
'out.traj'
The filename for the output trajectory file (ASE .traj format), which saves the path of the relaxation.
- logfile
- Type:
str- Default:
'mlsolve.log'
The filename for the log file containing optimization progress.
- out_file
- Type:
str- Default:
'optimized.cif'
The filename for the final optimized structure (CIF format).
- Outdirname
- Type:
str- Default:
''
Name of the directory where all output files will be saved. If empty, the name of the geometry file (without extension) is used as the directory name.