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lammps/examples/USER/quip/gap_example.xml
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gap_example.xml
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<GAP_2015_2_20_0_10_54_35_765>
<Potential label="GAP_2015_2_20_0_10_54_35_765" init_args="Sum init_args_pot1={IP Glue} init_args_pot2={IP GAP label=GAP_2015_2_20_0_10_54_35_765}"/>
<Glue_params n_types="2">
<per_type_data atomic_num="14" type="1">
<!-- Si -->
<density num_points="14" density_y1="-0.4144" density_yn="0.0">
<point a="0.821917808219178" rho="0.258391"/>
<point a="1.027397260273973" rho="0.173248"/>
<point a="1.232876712328767" rho="0.097399"/>
<point a="1.438356164383562" rho="0.050254"/>
<point a="1.643835616438357" rho="0.025066"/>
<point a="1.849315068493151" rho="0.012652"/>
<point a="2.054794520547945" rho="0.006107"/>
<point a="2.260273972602740" rho="0.003182"/>
<point a="2.465753424657535" rho="0.001524"/>
<point a="2.671232876712329" rho="0.000913"/>
<point a="2.876712328767124" rho="0.000383"/>
<point a="3.082191780821919" rho="0.000295"/>
<point a="3.287671232876713" rho="0.000080"/>
<point a="3.493150684931507" rho="0.000000"/>
</density>
<potential_density num_points="12">
<point rho="0.0000000000000" E="0.0"/>
<point rho="0.0572259106295" E="0.0"/>
<point rho="0.0633096739107" E="0.0"/>
<point rho="0.0689221129285" E="0.0"/>
<point rho="0.0741074612625" E="0.0"/>
<point rho="0.0789857895134" E="0.0"/>
<point rho="0.0835293161324" E="0.0"/>
<point rho="0.1529969346048" E="0.0"/>
<point rho="0.2168736082455" E="0.0"/>
<point rho="0.2697341539351" E="0.0"/>
<point rho="0.3158337343334" E="0.0"/>
<point rho="0.3570433660014" E="0.0"/>
</potential_density>
</per_type_data>
<per_type_data atomic_num="8" type="2">
<!-- O -->
<density num_points="13" density_y1="-12.096333" density_yn="0.0">
<point a="0.275229" rho="5.207325"/>
<point a="0.412844" rho="3.542692"/>
<point a="0.550458" rho="1.841125"/>
<point a="0.688073" rho="0.878272"/>
<point a="0.825688" rho="0.407461"/>
<point a="0.963302" rho="0.201061"/>
<point a="1.100917" rho="0.096121"/>
<point a="1.238532" rho="0.047733"/>
<point a="1.376146" rho="0.021994"/>
<point a="1.513761" rho="0.013445"/>
<point a="1.651376" rho="0.005751"/>
<point a="1.788990" rho="0.004175"/>
<point a="2.000000" rho="0.000000"/>
</density>
<potential_density num_points="6">
<point rho="0.000000000000" E="-162.5696"/>
<point rho="0.007455445248" E="-162.6855"/>
<point rho="0.017732566824" E="-162.2040"/>
<point rho="0.030441208637" E="-160.5319"/>
<point rho="0.056284772194" E="-156.7397"/>
<point rho="0.074786922252" E="-153.6122"/>
</potential_density>
</per_type_data>
<per_pair_data type1="1" type2="1">
<!-- Si -->
<potential_pair num_points="11" density_y1="0.0" density_yn="0.0">
<point r=" 1.2" E=" 13.4896897268455"/>
<point r="1.33" E=" 6.35102226195354"/>
<point r="1.46" E=" 2.85261290997884"/>
<point r="1.59" E=" 1.17069139864555"/>
<point r="1.72" E=" 0.410915649591501"/>
<point r="1.85" E=" 0.11009036654669"/>
<point r="1.98" E=" 0.0180148277318245"/>
<point r="2.11" E=" 0.00107543820001212"/>
<point r="2.24" E=" 5.0184779157859e-06"/>
<point r="2.37" E=" 8.33906077334409e-13"/>
<point r=" 2.5" E="0.00000000000000000"/>
</potential_pair>
</per_pair_data>
</Glue_params>
<GAP_params label="GAP_2015_2_20_0_10_54_35_765" gap_version="1423607965">
<GAP_data do_core="T">
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<gpSparse label="GAP_2015_2_20_0_10_54_35_765" n_coordinate="1">
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<theta> 0.40000000000000000E+01 </theta>
<descriptor>soap l_max=4 n_max=4 atom_sigma=0.5 zeta=4 cutoff=4.0 cutoff_transition_width=0.5 central_weight=0.2 n_sparseX=500 delta=1.0 f0=0.0 covariance_type=dot_product sparse_method=kmeans</descriptor>
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