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 | C2/c (15) | 32.581 | 3.739 | 26.650 | 90.00 | 125.98 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 32.164 | 3.882 | 26.470 | 90.00 | 125.40 | 90.00 | -1832.700 eV | 1.02% | Download CIF |
| MACE-OFF | C2/c (15) | 32.112 | 3.788 | 25.810 | 90.00 | 124.71 | 90.00 | -219190.383 kJ/mol | 1.10% | Download CIF |
| UMA Best | C2/c (15) | 32.487 | 3.867 | 26.524 | 90.00 | 125.78 | 90.00 | -1825.191 eV | 0.72% | Download CIF |
| GAFF+MACE | C2/c (15) | 32.229 | 3.912 | 26.295 | 90.00 | 125.35 | 90.00 | -1832.698 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 32.384 | 3.881 | 25.112 | 90.00 | 124.46 | 90.00 | -219190.419 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | C2/c (15) | 33.032 | 3.968 | 25.804 | 90.00 | 125.42 | 90.00 | -1824.850 eV | 1.83% | 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.