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) | 13.553 | 7.376 | 19.856 | 90.00 | 132.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.501 | 7.203 | 19.237 | 90.00 | 132.76 | 90.00 | -965.018 eV | 0.98% | Download CIF |
| MACE-OFF | P21/c (14) | 13.336 | 7.351 | 18.984 | 90.00 | 133.67 | 90.00 | -114319.021 kJ/mol | 1.13% | Download CIF |
| UMA Best | P21/c (14) | 13.551 | 7.369 | 19.849 | 90.00 | 132.90 | 90.00 | -961.485 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.763 | 6.997 | 19.369 | 90.00 | 133.16 | 90.00 | -964.989 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.636 | 7.149 | 19.270 | 90.00 | 134.92 | 90.00 | -114319.019 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.945 | 7.106 | 19.788 | 90.00 | 134.27 | 90.00 | -961.349 eV | 1.28% | 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.