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 | Cc (9) | 21.051 | 12.709 | 21.176 | 90.00 | 95.28 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 20.467 | 12.770 | 20.999 | 90.00 | 96.45 | 90.00 | -3911.212 eV | 0.79% | Download CIF |
| MACE-OFF | Cc (9) | 20.988 | 12.665 | 20.703 | 90.00 | 96.03 | 90.00 | -405410.968 kJ/mol | 0.55% | Download CIF |
| UMA Best | Cc (9) | 21.053 | 12.711 | 21.178 | 90.00 | 95.28 | 90.00 | -3893.432 eV | 0.01% | Download CIF |
| GAFF+MACE | Cc (9) | 20.490 | 12.811 | 20.923 | 90.00 | 96.08 | 90.00 | -3911.111 eV | 0.85% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 20.731 | 12.597 | 20.728 | 90.00 | 95.42 | 90.00 | -405411.177 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | Cc (9) | 20.861 | 12.793 | 21.168 | 90.00 | 95.42 | 90.00 | -3892.866 eV | 0.28% | 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.