gflownet.proxy.crystals.density

Attributes

DENSITY_CONVERSION

Classes

Density

Proxy to compute the density of a crystal, in g/cm3.

Module Contents

gflownet.proxy.crystals.density.DENSITY_CONVERSION = 1.6605778811026237[source]
class gflownet.proxy.crystals.density.Density(**kwargs)[source]

Bases: gflownet.proxy.base.Proxy

Proxy to compute the density of a crystal, in g/cm3.

It requires the same inputs as the Dave proxy.

setup(env=None)[source]
__call__(states)[source]
Parameters:

  • states (torch.Tensor) – same as DAVE proxy, i.e.

  • composition (*) – states[:, :-7] -> length 95 (dummy 0 then 94 elements)

  • group (* space) – states[:, -7] - 1

  • parameters (* lattice) – states[:, -6:]

Returns:

nd.array – -1 * density in g/cm3. Shape: (batch,).

Return type:

torchtyping.TensorType[batch]