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Add MACE-MPA 0 trained on MPtrj + Alexandria #175

Merged
merged 9 commits into from
Dec 16, 2024
Merged

Add MACE-MPA 0 trained on MPtrj + Alexandria #175

merged 9 commits into from
Dec 16, 2024

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pbenner
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@pbenner pbenner commented Dec 14, 2024

Didn't get the eval_geo_opt.py script working, so this is open.

pbenner and others added 3 commits December 14, 2024 12:39
@pbenner
added mace-mpa-0 metrics
975fdb8
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@janosh
merge mace-mpa-0 and mace-mp-0 directories
f45cf99 
add MACE-MPA-0 model to per-element-each-errors.json
add (e-form|each)-parity-mace-mpa-0.svelte
fix mace-mpa-0.yml requirements versions
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janosh commented Dec 14, 2024

thanks a lot @pbenner! 👍 i think this PR can include all the changes from #171 and so supersedes that PR? 2 things still missing here:

  • we need to evaluate the $\kappa_{\rm{SRME}}$ using this file
  • we need the MACE-MPA 0 relaxed structures as in .json.gz format

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pbenner commented Dec 15, 2024

If both are now in the same directory, then yes, we can close #171

@janosh janosh mentioned this pull request Dec 15, 2024
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@janosh janosh changed the title added mace-mpa-0 metrics Add MACE-MPA 0 trained on MPtrj + Alexandria Dec 15, 2024
@janosh janosh added the new model Model submission label Dec 15, 2024
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pbenner commented Dec 16, 2024

Seems that Balazs was faster in computing the phonon results:
MPA2suite/k_SRME#15

I added the results.

The relaxed structures are here, in case you like to have it:
https://bambund-my.sharepoint.com/:u:/g/personal/philipp_benner_bam_de/ETScV5XueYFLmUIZ3sZizuwBIdOIWz5iMXpHK_6FSmIL1w?e=qrqCXB

@janosh
add MACE-MPA 0 new SOTA kappa_SRME
2c7425d 
- include full model name in mace-mp-0 and mace-mpa-0.yml energy and geo-opt pred files
- Removed duplicate join_mace_preds.py from mace-mpa-0 directory
@janosh janosh merged commit c479638 into janosh:main Dec 16, 2024
8 checks passed
janosh added a commit that referenced this pull request Dec 16, 2024
@pbenner @janosh
Add MACE-MPA 0 trained on MPtrj + Alexandria (#175)
de7f837 
* added mace-mpa-0 discovery metrics

add MACE-MPA-0 model to per-element-each-errors.json
add (e-form|each)-parity-mace-mpa-0.svelte
fix mace-mpa-0.yml requirements versions

* add mace-mpa-0 geo_opt results

* add mace-mpa-0 phonon results

* add MACE-MPA 0 new SOTA kappa_SRME

- include full model name in mace-mp-0 and mace-mpa-0.yml energy and geo-opt pred files
- Removed duplicate join_mace_preds.py from mace-mpa-0 directory

---------

Co-authored-by: Janosh Riebesell <[email protected]>
@pbenner pbenner deleted the mace-mpa-0 branch December 16, 2024 16:45
janosh added a commit that referenced this pull request Dec 16, 2024
@pbenner @janosh
Add MACE-MPA 0 trained on MPtrj + Alexandria (#175)
8144e5f 
* added mace-mpa-0 discovery metrics

add MACE-MPA-0 model to per-element-each-errors.json
add (e-form|each)-parity-mace-mpa-0.svelte
fix mace-mpa-0.yml requirements versions

* add mace-mpa-0 geo_opt results

* add mace-mpa-0 phonon results

* add MACE-MPA 0 new SOTA kappa_SRME

- include full model name in mace-mp-0 and mace-mpa-0.yml energy and geo-opt pred files
- Removed duplicate join_mace_preds.py from mace-mpa-0 directory

---------

Co-authored-by: Janosh Riebesell <[email protected]>
janosh added a commit that referenced this pull request Dec 16, 2024
@pbenner @janosh
Add MACE-MPA 0 trained on MPtrj + Alexandria (#175)
ab1ed8a 
* added mace-mpa-0 discovery metrics

add MACE-MPA-0 model to per-element-each-errors.json
add (e-form|each)-parity-mace-mpa-0.svelte
fix mace-mpa-0.yml requirements versions

* add mace-mpa-0 geo_opt results

* add mace-mpa-0 phonon results

* add MACE-MPA 0 new SOTA kappa_SRME

- include full model name in mace-mp-0 and mace-mpa-0.yml energy and geo-opt pred files
- Removed duplicate join_mace_preds.py from mace-mpa-0 directory

---------

Co-authored-by: Janosh Riebesell <[email protected]>
janosh added a commit that referenced this pull request Jan 13, 2025
@pbenner @janosh
Add MACE-MPA 0 trained on MPtrj + Alexandria (#175)
ec76ed7 
* added mace-mpa-0 discovery metrics

add MACE-MPA-0 model to per-element-each-errors.json
add (e-form|each)-parity-mace-mpa-0.svelte
fix mace-mpa-0.yml requirements versions

* add mace-mpa-0 geo_opt results

* add mace-mpa-0 phonon results

* add MACE-MPA 0 new SOTA kappa_SRME

- include full model name in mace-mp-0 and mace-mpa-0.yml energy and geo-opt pred files
- Removed duplicate join_mace_preds.py from mace-mpa-0 directory

---------

Co-authored-by: Janosh Riebesell <[email protected]>
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