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 | P-1 (2) | 7.335 | 10.124 | 10.764 | 95.41 | 92.63 | 100.57 | - | - | Download CIF |
| MACE | P-1 (2) | 7.255 | 9.867 | 10.486 | 95.39 | 92.91 | 100.21 | -562.858 eV | 1.10% | Download CIF |
| MACE-OFF | P-1 (2) | 7.198 | 9.960 | 10.665 | 95.43 | 92.72 | 101.07 | -63319.708 kJ/mol | 0.79% | Download CIF |
| UMA Best | P-1 (2) | 7.338 | 10.133 | 10.773 | 95.44 | 92.63 | 100.57 | -559.092 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.610 | 9.965 | 10.431 | 95.49 | 93.84 | 103.24 | -562.650 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.472 | 10.329 | 10.461 | 95.70 | 107.86 | 92.13 | -63319.544 kJ/mol | 3.34% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.431 | 10.323 | 10.684 | 95.51 | 92.42 | 103.16 | -559.068 eV | 0.94% | 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.