Input tags and description - maise-guide/maise GitHub Wiki
Main input files that define a simulation are 'setup' with job settings, 'model' with NN parameters, and 'basis' with the symmetry functions converting a structure into the NN input. The atomic structure is read from the 'POSCAR' file that follows the VASP format.
| EVOS | NNET | CELL | |||||
| SEARCH | EXAM | PARSE | TRAIN | TEST | SIMUL | EXAM | |
| setup | + | + | + | + | + | + | |
| model | +* | +# | +# | ||||
| basis | + | $ | |||||
| SPG | + | + | |||||
| GSL | + | + | |||||
| * for stratified training one needs to provide individual models
$ 'basis' stored in the parsed directory is appended to 'model' at the end of the training # 'model' has 'basis' pasted at the end once training is finished |
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The structure examination and manipulation functions are run by calling maise with a flag:
maise -flag
| Flag | Flag Description |
|---|---|
| man | output the list of available flags |
| rdf | compute and plot the RDF for POSCAR |
| cxc | compute dot product for POSCAR0 and POSCAR1 using RDF |
| cmp | compare RDF, space group, and volume of POSCAR0 and POSCAR1 |
| spg | convert POSCAR into str.cif, CONV, PRIM |
| cif | convert str.cif into CONV and PRIM |
| rot | rotate a nanoparticle along eigenvectors of moments of inertia |
| dim | find whether POSCAR is periodic (3) or non-periodic (0) |
| box | reset the box size for nanoparticles |
| sup | make a supercell specified by na x nb x nc |
| vol | compute volume per atom for crystal or nano structures |
Main job type selector
Structure-enviroment
Main EVOS
EVOS operations
EVOS crossover/mutation
Molecular dynamics
Species related
I/O
General model
Neural Network model
Neural Network training
Parsing
Cell relaxation
CODE DENE KMSH LBOX NDIM NITR NNJB NPOP RAND RUNT SEED SITR TINI
BLOB CHOP INVS MATE MUTE PACK PLNT REFL RUBE SWAP TETR
ACRS ADST ELPS LCRS LDST MCRS SCRS SDST