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LICENSE

+MIT License
+
+Copyright (c) 2025 {Chengxi Zhao, Zhaojia Ma, Dingrui Fan}
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.

README.md

+# BOMLIP-CSP
+
+An open-source Python framework that integrates machine learning interatomic 
+potentials (MLIPs) with a tailored batched optimization strategy, enabling rapid, 
+unbiased structure prediction across the full density range
+
+## Perform the complete CSP process
+
+```sh
+git clone https://github.com/pic-ai-robotic-chemistry/BOMLIP-CSP.git --recursive && cd BOMLIP-CSP
+
+conda create -n BOMLIP_CSP python=3.10 -y && conda activate BOMLIP_CSP
+cd BOMLIP-CSP
+top_dir=$(pwd)
+cd $top_dir/mace-bench
+./reproduce/init_mace.sh && source util/env.sh
+sudo ./util/mps_start.sh
+
+cd $top_dir
+./csp.sh
+
+sudo ./util/mps_clean.sh
+```
+## Reproduce mace batch opt speedup.
+
+```sh
+#!/bin/bash
+
+git clone https://github.com/pic-ai-robotic-chemistry/BOMLIP-CSP.git --recursive && cd BOMLIP-CSP
+conda create -n BOMLIP_CSP python=3.10 -y && conda activate BOMLIP_CSP
+cd BOMLIP-CSP/mace-bench
+
+# initialize mace env.
+./reproduce/init_mace.sh && source util/env.sh
+sudo ./util/mps_start.sh
+cd reproduce
+
+# run baseline sub-test
+./subtest_baseline.sh
+
+# run baseline mixed test
+cd perf_v2_base
+./run_mace.sh
+
+# run BOMLIP_CSP sub-test
+cd ../
+./subtest.sh
+
+# run BOMLIP_CSP mixed test
+cd perf_v2_batch
+./opt.sh
+
+# clean mps
+./util/mps_clean.sh
+
+```
+
+## If you want to configure the 7net environment.
+
+```sh
+#!/bin/bash
+conda create -n 7net-cueq python=3.10 -y && conda activate 7net-cueq
+./reproduce/init_7net.sh && source util/env.sh
+
+# Use a fixed batch size for structural optimization
+python ../../scripts/mace_opt_batch.py --target_folder "../../data/perf_v2" \ 
+    --molecule_single 46 --gpu_offset 0 --n_gpus 4 --num_workers 4 \
+    --batch_size 2 --max_steps 3000 --filter1 UnitCellFilter \
+    --filter2 UnitCellFilter --optimizer1 BFGSFusedLS --optimizer2 BFGS \
+    --num_threads 2 --cueq true --use_ordered_files true --model sevennet
+```
+
+## License
+
+This project is licensed under the MIT License - see the [LICENSE](LICENSE) file for details.
+
+### Third-party Dependencies
+
+This project includes dependencies with various licenses:
+- **MACE**: MIT License (compatible)
+- **FairChem**: MIT License (compatible)
+- **SevenNet**: GPL v3 License (Note: GPL is a copyleft license)
+
+### License Compatibility Notice
+
+**Important**: This project can run completely without relying on SevenNet. 
+This project includes SevenNet as an optional dependency, which is licensed under GPL v3.
+If you use SevenNet functionality, you should be aware of the GPL licensing requirements.
+For commercial use or to avoid GPL restrictions, consider using only the MACE calculator 
+functionality.
+
+## Citation
+
+If you use this code in your research, please cite:
+
+```bibtex
+@software{BOMLIP_CSP,
+  author = {Chengxi Zhao, Zhaojia Ma, Dingrui Fan},
+  title = {BOMLIP_CSP: Integrating machine learning interatomic potentials with batched optimization for crystal structure prediction},
+  year = {2025},
+  url = {https://github.com/pic-ai-robotic-chemistry/BOMLIP-CSP}
+}
+```
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