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 | P21/c (14) | 13.251 | 7.144 | 13.696 | 90.00 | 102.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.891 | 6.805 | 13.610 | 90.00 | 103.17 | 90.00 | -834.334 eV | 1.43% | Download CIF |
| MACE-OFF | P21/c (14) | 13.026 | 6.938 | 13.399 | 90.00 | 100.93 | 90.00 | -111254.037 kJ/mol | 1.25% | Download CIF |
| UMA Best | P21/c (14) | 13.249 | 7.154 | 13.709 | 90.00 | 102.10 | 90.00 | -830.138 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.635 | 6.774 | 14.381 | 90.00 | 102.84 | 90.00 | -834.192 eV | 2.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.671 | 7.096 | 13.834 | 90.00 | 98.75 | 90.00 | -111253.863 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.896 | 7.349 | 13.857 | 90.00 | 99.36 | 90.00 | -829.777 eV | 1.39% | 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.