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) | 10.278 | 5.652 | 22.069 | 90.00 | 101.15 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.590 | 5.692 | 21.762 | 90.00 | 107.63 | 90.00 | -805.249 eV | 1.46% | Download CIF |
| MACE-OFF | P21/c (14) | 10.528 | 5.560 | 21.399 | 90.00 | 101.21 | 90.00 | -129503.644 kJ/mol | 1.19% | Download CIF |
| UMA Best | P21/c (14) | 10.304 | 5.669 | 21.905 | 90.00 | 101.55 | 90.00 | -802.575 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.097 | 5.443 | 23.405 | 90.00 | 111.62 | 90.00 | -806.147 eV | 2.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.714 | 5.362 | 21.890 | 90.00 | 104.77 | 90.00 | -129503.607 kJ/mol | 2.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.589 | 5.414 | 22.488 | 90.00 | 105.72 | 90.00 | -802.498 eV | 1.95% | 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.