About the HIENet

[xiaowangfeng]

Dear Developers,
when i run "
from ase.io import read

Load a structure from a file

atoms = read('/home/bingxing2/home/scx7axv/HIENet/AIRS/OpenMat/HIENet/Ag2As2O4.cif')

Initialize the calculator with default settings

This will use the pretrained model on the available device (GPU if available)

calc = HIENetCalculator()

calc = HIENetCalculator(model='/home/bingxing2/home/scx7axv/HIENet/AIRS/OpenMat/HIENet/checkpoints/lmax3_01-24-2025.ckpth')

Attach the calculator to the atoms object

atoms.calc = calc

Calculate energy, forces, and stress

energy = atoms.get_potential_energy()
forces = atoms.get_forces()
stress = atoms.get_stress()
“
it will have an error

“Traceback (most recent call last):
File "/home/bingxing2/home/scx7axv/HIENet/AIRS/OpenMat/HIENet/ces.py", line 9, in
calc = HIENetCalculator()
File "/home/bingxing2/home/scx7axv/HIENet/AIRS/OpenMat/HIENet/hienet/hienet_calculator.py", line 73, in init
model_loaded, config = hienet.util.model_from_checkpoint(checkpoint)
File "/home/bingxing2/home/scx7axv/HIENet/AIRS/OpenMat/HIENet/hienet/util.py", line 242, in model_from_checkpoint
assert len(missing) == 0, f'Missing keys: {missing}'
AssertionError: Missing keys: ['0_self_connection_intro.linear.weight', '0_self_connection_intro.linear.bias', '0_self_connection_intro.linear.output_mask', '0_self_interaction_1.linear.weight', '0_self_interaction_1.linear.bias', '0_self_interaction_1.linear.output_mask', '0_convolution.denominator', '0_convolution.convolution.weight', '0_convolution.convolution.output_mask', '0_convolution.weight_nn.layer0.weight', '0_convolution.weight_nn.layer1.weight', '0_convolution.weight_nn.layer2.weight', '0_self_interaction_2.linear.weight', '0_self_interaction_2.linear.bias', '0_self_interaction_2.linear.output_mask', '0_equivariant_gate.gate.mul.weight', '0_equivariant_gate.gate.mul.output_mask', '1_self_connection_intro.linear.weight', '1_self_connection_intro.linear.bias', '1_self_connection_intro.linear.output_mask', '1_self_interaction_1.linear.weight', '1_self_interaction_1.linear.bias', '1_self_interaction_1.linear.output_mask', '1_convolution.denominator', '1_convolution.convolution.weight', '1_convolution.convolution.output_mask', '1_convolution.convolution._compiled_main_left_right._w3j_1_1_1', '1_convolution.convolution._compiled_main_left_right._w3j_1_1_2', '1_convolution.convolution._compiled_main_left_right._w3j_1_2_1', '1_convolution.convolution._compiled_main_left_right._w3j_1_2_2', '1_convolution.convolution._compiled_main_left_right._w3j_1_2_3', '1_convolution.convolution._compiled_main_left_right._w3j_1_3_2', '1_convolution.convolution._compiled_main_left_right._w3j_1_3_3', '1_convolution.convolution._compiled_main_left_right._w3j_2_1_1', '1_convolution.convolution._compiled_main_left_right._w3j_2_1_2', '1_convolution.convolution._compiled_main_left_right._w3j_2_1_3', '1_convolution.convolution._compiled_main_left_right._w3j_2_2_1', '1_convolution.convolution._compiled_main_left_right._w3j_2_2_2', '1_convolution.convolution._compiled_main_left_right._w3j_2_2_3', '1_convolution.convolution._compiled_main_left_right._w3j_2_3_1', '1_convolution.convolution._compiled_main_left_right._w3j_2_3_2', '1_convolution.convolution._compiled_main_left_right._w3j_2_3_3', '1_convolution.convolution._compiled_main_left_right._w3j_3_1_2', '1_convolution.convolution._compiled_main_left_right._w3j_3_1_3', '1_convolution.convolution._compiled_main_left_right._w3j_3_2_1', '1_convolution.convolution._compiled_main_left_right._w3j_3_2_2', '1_convolution.convolution._compiled_main_left_right._w3j_3_2_3', '1_convolution.convolution._compiled_main_left_right._w3j_3_3_1', '1_convolution.convolution._compiled_main_left_right._w3j_3_3_2', '1_convolution.convolution._compiled_main_left_right._w3j_3_3_3', '1_convolution.weight_nn.layer0.weight', '1_convolution.weight_nn.layer1.weight', '1_convolution.weight_nn.layer2.weight', '1_self_interaction_2.linear.weight', '1_self_interaction_2.linear.bias', '1_self_interaction_2.linear.output_mask', '1_equivariant_gate.gate.mul.weight', '1_equivariant_gate.gate.mul.output_mask', '2_self_connection_intro.linear.weight', '2_self_connection_intro.linear.bias', '2_self_connection_intro.linear.output_mask', '2_self_interaction_1.linear.weight', '2_self_interaction_1.linear.bias', '2_self_interaction_1.linear.output_mask', '2_convolution.denominator', '2_convolution.convolution.weight', '2_convolution.convolution.output_mask', '2_convolution.weight_nn.layer0.weight', '2_convolution.weight_nn.layer1.weight', '2_convolution.weight_nn.layer2.weight', '2_self_interaction_2.linear.weight', '2_self_interaction_2.linear.bias', '2_self_interaction_2.linear.output_mask', '2_equivariant_gate.gate.mul.weight', '2_equivariant_gate.gate.mul.output_mask']”

So i want to know if you update the .pt file ？