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) | 3.817 | 5.820 | 12.421 | 90.00 | 98.38 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 3.840 | 5.739 | 12.671 | 90.00 | 102.88 | 90.00 | -179.747 eV | 1.09% | Download CIF |
| MACE-OFF | Pc (7) | 3.826 | 5.786 | 12.816 | 90.00 | 97.81 | 90.00 | -22638.836 kJ/mol | 0.72% | Download CIF |
| UMA Best | Pc (7) | 3.819 | 5.830 | 12.445 | 90.00 | 98.33 | 90.00 | -179.986 eV | 0.07% | Download CIF |
| GAFF+MACE | Pc (7) | 4.775 | 5.508 | 10.287 | 90.00 | 94.85 | 90.00 | -179.521 eV | 8.27% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 4.896 | 5.490 | 10.248 | 90.00 | 90.85 | 90.00 | -22638.752 kJ/mol | 9.27% | Download CIF |
| GAFF+UMA | Pc (7) | 4.915 | 5.609 | 10.507 | 90.00 | 93.59 | 90.00 | -179.909 eV | 8.41% | 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.