Skip to content
chmpy
mol2
Initializing search
peterspackman/chmpy
chmpy
peterspackman/chmpy
Home
Overview
Overview
Shape Descriptors
Optimisation with ASE calculators
Terminal Viewer
Notes on Parallelization
Programming Interface (API)
Programming Interface (API)
chmpy
chmpy
calc
calc
_celllist
adapters
adapters
ase
gulp
metatomic
base
neighbors
potentials
result
system
cmd
cmd
convert
core
core
dimer
eeq
element
molecule
wolf
crystal
crystal
asymmetric_unit
atomic_graph
crystal
crystal_state
dimer_index
disorder
eeq_pbc
fingerprint
force_field
io
neighbor_list
orbit
pair_graph
point_group
powder
reflection_conditions
scattering_factors
shape_descriptors
site_symmetry
space_group
space_group_table
subgroup
surface
symmetric_graph
symmetry_finder
symmetry_operation
unit_cell
wulff
descriptors
descriptors
symmetry_function_ani1
exe
exe
exe
gaussian
gulp
raspa
tonto
xtb
ext
ext
ase
charges
cosmo
crystal
cx
elastic_tensor
excitations
solvation_parameters
traj
vasp
ff
ff
params
fmt
fmt
aims
ascii
ase
cif
crystal17
cube
fchk
gaussian_log
gen
gmf
grd
gulp
load
mol2
mol2
Table of contents
mol2
nwchem
pdb
raspa
sdf
shelx
smiles
tmol
vasp
xtb
xyz_file
graph
graph
adjacency
aromaticity
bond_orders
canonicalization
formal_charges
rings
smiles_writer
stereochemistry
substructure
interpolate
interpolate
_backends
_radii
density
lerp
ints
ints
lebedev
solvation
mc
mc
_mc
_mc_numpy
lookup_tables
opt
opt
coordinates
curvature
elastic
gulp
hessian
lattice
progress
relax
strain
symmetry
trust_region
xtb
sampling
sampling
_lds
_sobol
shape
shape
_invariants
_sht
assoc_legendre
convex_hull
reconstruct
shape_descriptors
sht
spherical_harmonics
surface
tui
tui
app
canvas
plots
scene
tty
util
util
color
dict
exe
mesh
num
optional
path
text
unit
util
vib
vib
christoffel
force_constants
Table of contents
mol2
mol2