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) | 13.036 | 10.823 | 16.158 | 90.00 | 94.26 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 12.450 | 12.721 | 14.538 | 90.00 | 104.17 | 90.00 | -1542.436 eV | 6.26% | Download CIF |
| MACE-OFF | C2/c (15) | 12.813 | 10.519 | 15.869 | 90.00 | 93.06 | 90.00 | -229974.104 kJ/mol | 1.16% | Download CIF |
| UMA Best | C2/c (15) | 13.037 | 10.842 | 16.160 | 90.00 | 94.49 | 90.00 | -1538.711 eV | 0.05% | Download CIF |
| GAFF+MACE | C2/c (15) | 12.432 | 12.728 | 14.516 | 90.00 | 104.16 | 90.00 | -1542.464 eV | 6.32% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 12.826 | 10.818 | 15.947 | 90.00 | 95.72 | 90.00 | -230849.486 kJ/mol | 0.63% | Download CIF |
| GAFF+UMA | C2/c (15) | 12.991 | 11.036 | 15.978 | 90.00 | 94.85 | 90.00 | -1538.580 eV | 0.63% | 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.