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) | 52.795 | 7.846 | 12.284 | 90.00 | 99.38 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 51.592 | 7.684 | 12.215 | 90.00 | 100.16 | 90.00 | -3332.594 eV | 0.89% | Download CIF |
| MACE-OFF | C2/c (15) | 51.662 | 7.610 | 12.090 | 90.00 | 101.67 | 90.00 | -337523.916 kJ/mol | 1.33% | Download CIF |
| UMA Best | C2/c (15) | 52.508 | 7.758 | 12.271 | 90.00 | 99.94 | 90.00 | -3324.685 eV | 0.35% | Download CIF |
| GAFF+MACE | C2/c (15) | 53.400 | 7.566 | 12.147 | 90.00 | 101.76 | 90.00 | -3331.990 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 52.592 | 7.494 | 12.102 | 90.00 | 102.71 | 90.00 | -337524.110 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | C2/c (15) | 53.576 | 7.643 | 12.167 | 90.00 | 101.32 | 90.00 | -3324.715 eV | 1.01% | 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.