traincraft/examples/04_nanotube_supercell_rattle.toml at main · basillicus/traincraft · GitHub

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# Example 04 — Nanotube supercell + rattle + aggressive diversity filtering
#
# Requires:  pixi install -e science   (or: pip install hiphive)
#
# Run from the repo root:
#   pixi run -e science example-04
# Or activate the shell first:
#   pixi shell -e science
#   traincraft run examples/04_nanotube_supercell_rattle.toml
#
# What it does:
#   1. Builds an (8,0) CNT (1 unit cell).
#   2. Repeats it 3× along z to get a proper supercell for rattle.
#   3. Generates 20 rattled structures.
#   4. Keeps 10 most diverse (after physicality + dedup).
#
# Rattle is fast and well-suited for periodic systems like nanotubes.

[run]
name   = "04_cnt_supercell_rattle"
outdir = "runs"
seed   = 99

[geometry.builder]
type   = "nanotube"
n      = 8
m      = 0
length = 1
vacuum = 6.0

[[geometry.transforms]]
type   = "supercell"
repeat = [1, 1, 3]    # triple along the tube axis

[calculator]
type = "emt"

[sampling]
type         = "rattle"
method       = "mc"
n_structures = 20
std          = 0.08
min_distance = 1.2

[selection]
steps        = ["physicality", "dedup", "diversity"]
budget       = 10
min_distance = 0.8

[dataset]
path = "dataset"