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) | 5.115 | 10.780 | 16.126 | 90.00 | 91.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.463 | 9.135 | 16.394 | 90.00 | 91.07 | 90.00 | -596.002 eV | 3.98% | Download CIF |
| MACE-OFF | P21/c (14) | 4.462 | 10.854 | 17.229 | 90.00 | 91.69 | 90.00 | -76031.284 kJ/mol | 3.41% | Download CIF |
| UMA | P21/c (14) | 6.376 | 9.353 | 15.238 | 90.00 | 98.91 | 90.00 | -591.228 eV | 7.93% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.265 | 10.425 | 15.363 | 90.00 | 90.18 | 90.00 | -596.954 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.081 | 10.176 | 15.811 | 90.00 | 92.22 | 90.00 | -76675.396 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 5.115 | 10.780 | 16.126 | 90.00 | 91.38 | 90.00 | - | 0.00% | 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.