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 | Pc (7) | 3.775 | 11.593 | 8.565 | 90.00 | 104.62 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 3.706 | 10.824 | 8.406 | 90.00 | 101.22 | 90.00 | -234.224 eV | 2.03% | Download CIF |
| MACE-OFF | Pc (7) | 3.624 | 11.793 | 8.091 | 90.00 | 101.37 | 90.00 | -33640.609 kJ/mol | 2.18% | Download CIF |
| UMA Best | Pc (7) | 3.820 | 11.519 | 8.614 | 90.00 | 104.50 | 90.00 | -233.984 eV | 0.41% | Download CIF |
| GAFF+MACE | Pc (7) | 3.746 | 11.071 | 8.180 | 90.00 | 100.92 | 90.00 | -234.194 eV | 1.97% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 3.632 | 11.751 | 8.111 | 90.00 | 100.67 | 90.00 | -33640.599 kJ/mol | 2.11% | Download CIF |
| GAFF+UMA | Pc (7) | 3.861 | 11.564 | 8.391 | 90.00 | 102.99 | 90.00 | -233.939 eV | 0.91% | 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.