HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 16.535 | 3.894 | 20.591 | 90.00 | 116.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.648 | 3.933 | 20.772 | 90.00 | 117.13 | 90.00 | -825.114 eV | 0.50% | Download CIF |
| MACE-OFF | P21/c (14) | 16.200 | 3.757 | 20.439 | 90.00 | 116.20 | 90.00 | -95395.316 kJ/mol | 1.05% | Download CIF |
| UMA Best | P21/c (14) | 16.444 | 3.884 | 20.596 | 90.00 | 116.25 | 90.00 | -821.860 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.457 | 3.998 | 20.917 | 90.00 | 117.60 | 90.00 | -825.116 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.264 | 3.746 | 20.170 | 90.00 | 114.87 | 90.00 | -95395.280 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.296 | 3.922 | 20.446 | 90.00 | 115.23 | 90.00 | -821.808 eV | 0.58% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.