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 | P212121 (19) | 9.685 | 18.663 | 29.484 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.493 | 18.171 | 28.918 | 90.00 | 90.00 | 90.00 | -3588.063 eV | 1.09% | Download CIF |
| MACE-OFF | P212121 (19) | 9.521 | 18.322 | 29.306 | 90.00 | 90.00 | 90.00 | -345649.101 kJ/mol | 0.69% | Download CIF |
| UMA Best | P212121 (19) | 9.625 | 18.554 | 29.371 | 90.00 | 90.00 | 90.00 | -3574.753 eV | 0.26% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.485 | 18.116 | 28.383 | 90.00 | 90.00 | 90.00 | -3591.262 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.402 | 18.256 | 28.940 | 90.00 | 90.00 | 90.00 | -345649.127 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.803 | 18.673 | 28.518 | 90.00 | 90.00 | 90.00 | -3573.884 eV | 0.76% | 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.