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Running
added 4 mace off models
Browse files- src/streamlit_app.py +6 -2
src/streamlit_app.py
CHANGED
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@@ -615,7 +615,7 @@ st.set_page_config(
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# Title and description
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st.markdown('## MLIP Playground', unsafe_allow_html=True)
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st.write('#### Run, test and compare
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st.markdown('Upload molecular structure files or select from predefined examples, then compute energies and forces using foundation models such as those from MACE or FairChem (Meta).', unsafe_allow_html=True)
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# Create a directory for sample structures if it doesn't exist
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@@ -917,7 +917,11 @@ MACE_MODELS = {
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"MACE MP 0b3 Medium": "https://github.com/ACEsuit/mace-foundations/releases/download/mace_mp_0b3/mace-mp-0b3-medium.model",
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"MACE ANI-CC Large (500k)": "https://github.com/ACEsuit/mace/raw/main/mace/calculators/foundations_models/ani500k_large_CC.model",
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"MACE OMOL-0 XL 4M": "https://github.com/ACEsuit/mace-foundations/releases/download/mace_omol_0/mace-omol-0-extra-large-4M.model",
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"MACE OMOL-0 XL 1024": "https://github.com/ACEsuit/mace-foundations/releases/download/mace_omol_0/MACE-omol-0-extra-large-1024.model"
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}
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FAIRCHEM_MODELS = {
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# Title and description
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st.markdown('## MLIP Playground', unsafe_allow_html=True)
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st.write('#### Run, test and compare 42 state-of-the-art universal machine learning interatomic potentials (MLIPs) for atomistic simulations of molecules and materials')
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st.markdown('Upload molecular structure files or select from predefined examples, then compute energies and forces using foundation models such as those from MACE or FairChem (Meta).', unsafe_allow_html=True)
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# Create a directory for sample structures if it doesn't exist
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"MACE MP 0b3 Medium": "https://github.com/ACEsuit/mace-foundations/releases/download/mace_mp_0b3/mace-mp-0b3-medium.model",
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"MACE ANI-CC Large (500k)": "https://github.com/ACEsuit/mace/raw/main/mace/calculators/foundations_models/ani500k_large_CC.model",
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"MACE OMOL-0 XL 4M": "https://github.com/ACEsuit/mace-foundations/releases/download/mace_omol_0/mace-omol-0-extra-large-4M.model",
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"MACE OMOL-0 XL 1024": "https://github.com/ACEsuit/mace-foundations/releases/download/mace_omol_0/MACE-omol-0-extra-large-1024.model",
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"MACE OFF 23 Large": "https://github.com/ACEsuit/mace-off/raw/main/mace_off23/MACE-OFF23_large.model",
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"MACE OFF 23 Medium": "https://github.com/ACEsuit/mace-off/raw/main/mace_off23/MACE-OFF23_medium.model",
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"MACE OFF 23 Small": "https://github.com/ACEsuit/mace-off/raw/main/mace_off23/MACE-OFF23_small.model",
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"MACE OFF 24 Medium": "https://github.com/ACEsuit/mace-off/raw/main/mace_off24/MACE-OFF24_medium.model"
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}
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FAIRCHEM_MODELS = {
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