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 | P212121 (19) | 5.523 | 10.209 | 29.860 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.439 | 10.812 | 27.547 | 90.00 | 90.00 | 90.00 | -1179.732 eV | 2.53% | Download CIF |
| MACE-OFF | P212121 (19) | 5.452 | 10.106 | 29.777 | 90.00 | 90.00 | 90.00 | -128449.699 kJ/mol | 0.43% | Download CIF |
| UMA Best | P212121 (19) | 5.525 | 10.213 | 29.873 | 90.00 | 90.00 | 90.00 | -1175.038 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.486 | 9.436 | 32.180 | 90.00 | 90.00 | 90.00 | -1178.984 eV | 2.67% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.554 | 8.896 | 33.053 | 90.00 | 90.00 | 90.00 | -128449.461 kJ/mol | 4.02% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.624 | 9.121 | 33.454 | 90.00 | 90.00 | 90.00 | -1174.722 eV | 4.09% | 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.