Thank you for developing and maintaining FlowMM and I'm encountering a critical bug where the models predict atomic number 0 for all atoms during conditional crystal structure prediction, regardless of whether I use null_params or simplex_params models.
Steps to Reproduce:
Train conditional models:
python scripts_model/run.py data=perov model=null_params or
python scripts_model/run.py data=perov model=simplex_params
Create input formulas file (my_formulas.txt):
[[1, 1, 8], [6, 8, 8], [26, 8, 8, 8]]
Run prediction:
python scripts_model/evaluate.py predict [checkpoint_path] my_formulas.txt --subdir csp_results --pred_id 1
Consolidate and examine results:
python scripts_model/evaluate.py consolidate [checkpoint_path] --subdir csp_result
The model should predict proper atomic types matching the input formulas:
[1, 1, 8] → H, H, O
[6, 8, 8] → C, O, O
[26, 8, 8, 8] → Fe, O, O, O
But actually all predicted atomic types are 0, showing as 'X0' when converted to element symbols. The model correctly receives the input formulas (verified in input_data_batch) but outputs zeros.
Thank you for developing and maintaining FlowMM and I'm encountering a critical bug where the models predict atomic number 0 for all atoms during conditional crystal structure prediction, regardless of whether I use null_params or simplex_params models.
Steps to Reproduce:
Train conditional models:
python scripts_model/run.py data=perov model=null_params or
python scripts_model/run.py data=perov model=simplex_params
Create input formulas file (my_formulas.txt):
[[1, 1, 8], [6, 8, 8], [26, 8, 8, 8]]
Run prediction:
python scripts_model/evaluate.py predict [checkpoint_path] my_formulas.txt --subdir csp_results --pred_id 1
Consolidate and examine results:
python scripts_model/evaluate.py consolidate [checkpoint_path] --subdir csp_result
The model should predict proper atomic types matching the input formulas:
[1, 1, 8] → H, H, O
[6, 8, 8] → C, O, O
[26, 8, 8, 8] → Fe, O, O, O
But actually all predicted atomic types are 0, showing as 'X0' when converted to element symbols. The model correctly receives the input formulas (verified in input_data_batch) but outputs zeros.