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) | 10.346 | 10.605 | 7.598 | 90.00 | 91.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.760 | 10.276 | 6.900 | 90.00 | 90.33 | 90.00 | -547.831 eV | 3.06% | Download CIF |
| MACE-OFF | P21/c (14) | 9.959 | 10.508 | 7.393 | 90.00 | 90.16 | 90.00 | -73435.609 kJ/mol | 1.31% | Download CIF |
| UMA Best | P21/c (14) | 10.352 | 10.616 | 7.595 | 90.00 | 91.10 | 90.00 | -540.483 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.848 | 10.334 | 6.566 | 90.00 | 95.65 | 90.00 | -548.888 eV | 3.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.710 | 10.544 | 7.490 | 90.00 | 92.11 | 90.00 | -73435.491 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.625 | 10.438 | 7.602 | 90.00 | 90.55 | 90.00 | -540.357 eV | 0.77% | 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.