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nivren
ICT-CSP
Commits
326aa0db
Unverified
Commit
326aa0db
authored
Dec 02, 2025
by
hjhk258
Committed by
GitHub
Dec 02, 2025
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Update README with 7net optimization command
Added optimization command details for 7net in README.
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9383aaea
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@@ -73,9 +73,11 @@ Explanations for all arguments are provided in main.py and mace-bench/scripts/op
conda create
-n
7net-cueq
python
=
3.10
-y
&&
conda activate 7net-cueq
cd
BOMLIP-CSP/mace-bench
./reproduce/init_7net.sh
&&
source
util/env.sh
```
The optimization command for 7net is given in csp.sh
```
sh
# Use a fixed batch size for structural optimization
# The optimization command for 7net is given in csp.sh
python
"
${
TOP_DIR
}
/mace-bench/scripts/opt_batch.py"
--target_folder
"
${
TAR_DIR
}
/structures"
\
--molecule_single
13
--gpu_offset
0
--n_gpus
8
--num_workers
48
--batch_size
2
\
--max_steps
3000
--filter1
UnitCellFilter
--filter2
UnitCellFilter
\
...
...
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