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) | 11.924 | 8.491 | 15.774 | 90.00 | 126.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.632 | 8.009 | 14.945 | 90.00 | 124.40 | 90.00 | -822.791 eV | 2.39% | Download CIF |
| MACE-OFF | P21/c (14) | 11.747 | 8.472 | 15.659 | 90.00 | 127.45 | 90.00 | -117573.120 kJ/mol | 0.53% | Download CIF |
| UMA Best | P21/c (14) | 11.944 | 8.436 | 15.739 | 90.00 | 126.31 | 90.00 | -813.883 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.470 | 8.131 | 14.749 | 90.00 | 124.42 | 90.00 | -822.833 eV | 2.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.711 | 8.615 | 16.101 | 90.00 | 129.28 | 90.00 | -117573.139 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.848 | 8.511 | 15.973 | 90.00 | 127.59 | 90.00 | -813.875 eV | 0.50% | 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.