import numpy as np
L = np.array([80, 60, 80])
atoms = create_bulk_crystal("brucite", L)
L = atoms.cell.lengths()
geometry = BoxGeometry(center=L / 2,
length=[L[0], L[1] / 2 - 3, 4 * L[2] / 5 + 2],
periodic_boundary_condition=(True, True, True))
carve_geometry(atoms, geometry, side="out")
volume = atoms.cell.volume
water_volume = volume - geometry.volume()
pack_water(atoms=atoms, volume=water_volume, pbc=2.0, tolerance=1.8)
write(atoms, "brucite_in_water.data", bond_specs=("O", "H", 1.02))
write(atoms,
"brucite_in_water_perspective.png",
bond_specs=("O", "H", 1.02),
camera_dir=[1, 0, 0],
viewport_type="perspective",
size=(480, 640))
write(atoms,
"brucite_in_water_orthogonal.png",
bond_specs=("O", "H", 1.02),
camera_dir=[1, 0, 0],
viewport_type="orthogonal",
size=(480, 640))
from ase.io import read
from molecular_builder import carve_geometry, write
from molecular_builder.geometry import ProceduralSurfaceGeometry
atoms = read("block.data", format="lammps-data", style="molecular")
# Carve out geometry from beta-cristobalite
geometry = ProceduralSurfaceGeometry(point=(100, 100, 40),
normal=(0, 0, 1),
thickness=20,
method='simplex',
scale=3,
octaves=2,
seed=16591,
threshold=0)
num_carved = carve_geometry(atoms, geometry, side="out")
write(atoms, "two_level.data")
write(atoms, "two_level.png", camera_dir=[0, 0, -1])
from ase.io import read
from molecular_builder import carve_geometry, write
from molecular_builder.geometry import ProceduralSurfaceGeometry
atoms = read("block.data", format="lammps-data", style="molecular")
# Carve out geometry from beta-cristobalite
geometry = ProceduralSurfaceGeometry(point=(100, 100, 40),
normal=(0, 0, 1),
thickness=20,
method='simplex',
scale=3,
octaves=2,
seed=16591)
num_carved = carve_geometry(atoms, geometry, side="out")
write(atoms, "parameters.data")
write(atoms, "parameters.png", camera_dir=[2, 1, -1])
from molecular_builder import create_bulk_crystal, write
atoms = create_bulk_crystal("alpha_quartz", size=[20, 20, 20])
write(atoms, "alpha_quartz.data")
write(atoms, "alpha_quartz.png", viewport_type="orthogonal")
from molecular_builder import fetch_prepared_system, write
atoms = fetch_prepared_system(
"vashishta_1990_like_amorphous_silica_quench_300K",
type_mapping=[[1, 14], [2, 8]])
write(atoms, "amorphous_silica.png")
from molecular_builder import create_bulk_crystal, carve_geometry, fetch_prepared_system, write
from molecular_builder.geometry import BerkovichGeometry, CylinderGeometry
slab = fetch_prepared_system(
"vashishta_1990_like_amorphous_silica/quench_950K",
type_mapping=[(1, 14), (2, 8)])
print(slab.numbers)
slab.cell[2, 2] = 80 # Expand cell in z direction to fit indenter
indenter = create_bulk_crystal("diamond", (144, 144, 80), round="down")
carve_geometry(indenter, BerkovichGeometry((75, 75, 40)), side="out")
carve_geometry(indenter,
CylinderGeometry((75, 75, 50), 60, 200, orientation=(0, 0, 1)),
side="out")
atoms = slab + indenter
write(atoms,
"indenter_over_silica.png",
bond_specs=[("Si", "O", 1.9)],
camera_dir=(2, 1.5, -0.4),
atom_radii=[("Si", 0.2), ("O", 0.2)],
size=(1280, 960))
from molecular_builder import create_bulk_crystal, carve_geometry, write
from molecular_builder.geometry import ProceduralSurfaceGeometry
# Create bulk of beta-cristobalite
atoms = create_bulk_crystal("beta_cristobalite", [200, 200, 50])
write(atoms, "block.png")
# Carve out geometry from beta-cristobalite
geometry = ProceduralSurfaceGeometry(point=(100, 100, 40),
normal=(0, 0, 1),
thickness=20,
octaves=1,
method='simplex',
)
num_carved, carved = carve_geometry(atoms, geometry, side="out", return_carved=True)
write(atoms, "block_with_procedural_surface.png")
from molecular_builder import create_bulk_crystal, write
atoms = create_bulk_crystal("beta_cristobalite", size=[20, 20, 20])
write(atoms, "beta_cristobalite.data")
write(atoms, "beta_cristobalite.png", viewport_type="orthogonal")
from molecular_builder import create_bulk_crystal, carve_geometry, write, pack_water
from molecular_builder.geometry import CylinderGeometry
import numpy as np
atoms = create_bulk_crystal("alpha_quartz", [60, 60, 60])
r = 25
l = atoms.cell[0][0]
geometry = CylinderGeometry([30, 30, 30], r, 100, orientation=[1, 0, 0])
water_volume = np.pi * r**2 * l
carve_geometry(atoms, geometry, side="in")
pack_water(atoms, volume=water_volume, pbc=4.0, tolerance=1.5, density=0.8)
write(atoms, "alpha_quartz_cylinder_hole_water.data")
write(atoms, "alpha_quartz_cylinder_hole_water.png", camera_dir=[3, 1, -1])
from molecular_builder import create_bulk_crystal, carve_geometry, fetch_prepared_system, write, pack_water
from molecular_builder.geometry import BoxGeometry
blob = fetch_prepared_system("ch_blob/10nm", type_mapping=[(1, 6), (2, 1)])
blob.positions[:, 2] += 37
slab = fetch_prepared_system(
"vashishta_1990_like_amorphous_silica/quench_950K",
type_mapping=[(1, 14), (2, 8)])
slab.cell[2, 2] += 105
sodium_chlorate = create_bulk_crystal("sodium_chlorate",
size=(slab.cell[0, 0], slab.cell[1,
1], 25),
round="down")
carve_geometry(sodium_chlorate,
BoxGeometry([slab.cell[0, 0] * 3 / 4, slab.cell[1, 1] / 2, 0],
[slab.cell[0, 0] / 2, slab.cell[1, 1] + 100, 5]),
side="in")
sodium_chlorate.translate((0, 0, 118))
atoms = (slab + blob) + sodium_chlorate
pack_water(atoms, 10000, pbc=2.0, tolerance=2.0)
write(atoms,
"sodium_chlorate_hydrocarbon_blob_water.png",
camera_dir=(0, 1, 0),
viewport_type="orthogonal",
bond_specs=[("O", "H", 0.95), ("Si", "O", 1.9)],
atom_radii=[("Si", 0.2), ("O", 0.6)])
from molecular_builder import create_bulk_crystal, carve_geometry, write
from molecular_builder.geometry import CylinderGeometry
atoms = create_bulk_crystal("silicon_carbide_3c", [100, 100, 100])
geometry = CylinderGeometry([50, 50, 50], 20, 100, orientation=[1, 0, 1])
carve_geometry(atoms, geometry, side="out")
write(atoms, "cylinder.data")
write(atoms, "cylinder.png", camera_dir=[3, 2, -1])
from molecular_builder import create_bulk_crystal, carve_geometry, write
from molecular_builder.geometry import SphereGeometry
atoms = create_bulk_crystal("silicon_carbide_3c", [100, 100, 100])
geometry = SphereGeometry((50, 50, 50), 40)
carve_geometry(atoms, geometry, side="out")
write(atoms, "sphere.data")
write(atoms, "sphere.png", camera_dir=[3, 1, -1])
from molecular_builder import create_bulk_crystal, write
atoms = create_bulk_crystal("alpha_quartz", [50, 100, 50])
write(atoms, "alpha_quartz_mb.data", bond_specs=[("Si", "O", 2.8)])
write(atoms, "alpha_quartz_mb.png", bond_specs=[("Si", "O", 2.8)])
from ase.io import read
from molecular_builder import carve_geometry, write
from molecular_builder.geometry import ProceduralSurfaceGeometry
atoms = read("block.data", format="lammps-data", style="molecular")
# Define function to add
def f(x, y):
if x < 100:
return x / 100
else:
return 1 - (x - 100) / 100
# Carve out geometry from beta-cristobalite
geometry = ProceduralSurfaceGeometry(point=(100, 100, 40),
normal=(0, 0, 1),
thickness=20,
method='simplex',
scale=3,
octaves=2,
seed=16591,
threshold=0,
repeat=True,
f=f)
num_carved = carve_geometry(atoms, geometry, side="out")
write(atoms, "add_function.data")
write(atoms, "add_function.png", camera_dir=[0, 1, -1])
from ase.io import read
from molecular_builder import carve_geometry, write
from molecular_builder.geometry import ProceduralSurfaceGeometry
atoms = read("block.data", format="lammps-data", style="molecular")
# Carve out geometry from beta-cristobalite
geometry = ProceduralSurfaceGeometry(point=(100, 100, 40),
normal=(0, 0, 1),
thickness=20,
seed=97455)
num_carved = carve_geometry(atoms, geometry, side="out")
write(atoms, "basic.data")
write(atoms, "basic.png", camera_dir=[2, 1, -1])
from molecular_builder import create_bulk_crystal, carve_geometry, write
from molecular_builder.geometry import DodecahedronGeometry
atoms = create_bulk_crystal("silicon_carbide_3c", [100, 100, 100])
geometry = DodecahedronGeometry(30, (50, 50, 50))
carve_geometry(atoms, geometry, side="out")
write(atoms, "dodecahedron.data")
write(atoms, "dodecahedron.png", camera_dir=[3, 1, -1])
from ase.io import read
from molecular_builder import carve_geometry, write
from molecular_builder.geometry import ProceduralSurfaceGeometry
atoms = read("block.data", format="lammps-data", style="molecular")
# Carve out geometry from beta-cristobalite
geometry = ProceduralSurfaceGeometry(point=(100, 100, 40),
normal=(0, 0, 1),
thickness=20,
method='simplex',
scale=3,
octaves=2,
seed=16591,
threshold=0,
repeat=(100, 200))
num_carved = carve_geometry(atoms, geometry, side="out")
write(atoms, "periodic2.data")
write(atoms, "periodic2.png", camera_dir=[0, 0, -1])
from molecular_builder import create_bulk_crystal, carve_geometry, write
from molecular_builder.geometry import BoxGeometry
atoms = create_bulk_crystal("silicon_carbide_3c", [100, 100, 100])
geometry = BoxGeometry([50, 50, 50], [70, 70, 70])
carve_geometry(atoms, geometry, side="out")
write(atoms, "box.data")
write(atoms, "box.png", camera_dir=[3, 2, -1])
from ase.io import read
from molecular_builder import carve_geometry, write
from molecular_builder.geometry import ProceduralSurfaceGeometry
atoms = read("block.data", format="lammps-data", style="molecular")
# Carve out geometry from beta-cristobalite
geometry = ProceduralSurfaceGeometry(point=(100, 100, 40),
normal=(0, 0, 1),
thickness=20,
method='simplex',
scale=3,
octaves=2,
seed=16591,
threshold=0,
repeat=True,
angle=45)
num_carved = carve_geometry(atoms, geometry, side="out")
write(atoms, "screwed.data")
write(atoms, "screwed.png", camera_dir=[0, 0, -1])