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) | 6.253 | 16.123 | 22.492 | 90.00 | 97.15 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.138 | 14.846 | 22.629 | 90.00 | 96.55 | 90.00 | -1503.272 eV | 1.78% | Download CIF |
| MACE-OFF | P21/c (14) | 6.059 | 15.847 | 21.818 | 90.00 | 96.98 | 90.00 | -158088.058 kJ/mol | 1.32% | Download CIF |
| UMA Best | P21/c (14) | 6.223 | 16.063 | 22.288 | 90.00 | 96.87 | 90.00 | -1495.508 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.148 | 14.824 | 22.630 | 90.00 | 96.66 | 90.00 | -1503.274 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.105 | 15.733 | 21.692 | 90.00 | 96.21 | 90.00 | -158088.042 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.222 | 16.020 | 22.274 | 90.00 | 96.79 | 90.00 | -1495.470 eV | 0.39% | 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.