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) | 35.364 | 5.436 | 21.905 | 90.00 | 92.29 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 34.235 | 5.258 | 21.914 | 90.00 | 90.81 | 90.00 | -2749.085 eV | 1.22% | Download CIF |
| MACE-OFF | C2/c (15) | 34.855 | 5.348 | 21.307 | 90.00 | 93.94 | 90.00 | -307087.609 kJ/mol | 1.12% | Download CIF |
| UMA Best | C2/c (15) | 35.366 | 5.437 | 21.907 | 90.00 | 92.30 | 90.00 | -2734.533 eV | 0.00% | Download CIF |
| GAFF+MACE | C2/c (15) | 35.425 | 5.485 | 19.651 | 90.00 | 90.13 | 90.00 | -2747.745 eV | 2.09% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 35.941 | 5.557 | 19.112 | 90.00 | 93.74 | 90.00 | -307087.880 kJ/mol | 2.90% | Download CIF |
| GAFF+UMA | C2/c (15) | 35.086 | 5.380 | 21.784 | 90.00 | 92.93 | 90.00 | -2733.980 eV | 0.46% | 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.