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) | 6.749 | 7.644 | 21.570 | 90.00 | 99.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.588 | 7.546 | 20.845 | 90.00 | 100.39 | 90.00 | -742.013 eV | 1.29% | Download CIF |
| MACE-OFF | P21/c (14) | 6.619 | 7.307 | 21.226 | 90.00 | 98.45 | 90.00 | -91133.480 kJ/mol | 1.38% | Download CIF |
| UMA Best | P21/c (14) | 6.739 | 7.608 | 21.556 | 90.00 | 99.17 | 90.00 | -738.218 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.505 | 7.321 | 21.774 | 90.00 | 100.69 | 90.00 | -741.595 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.543 | 7.206 | 21.612 | 90.00 | 99.01 | 90.00 | -91133.474 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.621 | 7.436 | 21.786 | 90.00 | 99.63 | 90.00 | -738.217 eV | 0.98% | 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.