Unable to reproduce results about mace HOT 2 CLOSED

Hi,

There has been a lot of changes to the defaults parser, to have more robust hypers but that are quite different to the one used in the paper. In particular the default weights in the loss.

This input should be able to reproduce it on the develop branch.

python ./mace-main/scripts/run_train.py \
    --name="MACE_3bpa" \
    --train_file="train_300K.xyz" \
    --valid_fraction=0.1 \
    --test_file="test.xyz" \
    --energy_weight=27.0 \
    --forces_weight=1000.0 \
    --config_type_weights='{"Default":1.0}' \
    --E0s='{1: -13.587222780835477, 6: -1029.4889999855063, 7: -1484.9814568572233, 8: -2041.9816003861047}' \
    --model="ScaleShiftMACE" \
    --interaction_first="RealAgnosticResidualInteractionBlock" \
    --interaction="RealAgnosticResidualInteractionBlock" \
    --num_interactions=2 \
    --max_ell=3 \
    --hidden_irreps='256x0e + 256x1o + 256x2e' \
    --num_cutoff_basis=5 \
    --correlation=3 \
    --r_max=5.0 \
    --scaling='rms_forces_scaling' \
    --batch_size=5 \
    --max_num_epochs=2000 \
    --patience=256 \
    --weight_decay=5e-7 \
    --ema \
    --ema_decay=0.99 \
    --amsgrad \
    --default_dtype="float32"\
    --clip_grad=None \
    --device=cuda \
    --seed=3 \

On the question of added functionalities, they were not used in the code and added later to provide more robust defaults. It is on continuous development. I have linked here a zip file with the original code used for the paper, and the original input file.
The dataset can be found in the following repo : https://github.com/davkovacs/BOTNet-datasets .

For the last question on the eval script, did you make sure to use the .model file? As opposed to the .pt

Please let me know if you have any other questions. In case it is needed, I have attached the copy of the code and the input script that I have used for the paper, if we stumble into compatibility problems.

Looking forward to hear from you.
Ilyes
reproduce_mace.zip

from mace.

Awesome, this worked. Thanks a lot.

from mace.