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) | 6.826 | 7.393 | 13.174 | 90.00 | 100.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.915 | 7.052 | 13.956 | 90.00 | 101.69 | 90.00 | -455.740 eV | 2.11% | Download CIF |
| MACE-OFF | P21/c (14) | 6.774 | 7.288 | 12.919 | 90.00 | 100.47 | 90.00 | -63583.662 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21/c (14) | 6.826 | 7.396 | 13.166 | 90.00 | 100.16 | 90.00 | -452.307 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.931 | 7.024 | 13.922 | 90.00 | 117.74 | 90.00 | -455.771 eV | 6.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.027 | 7.300 | 12.587 | 90.00 | 104.60 | 90.00 | -63583.673 kJ/mol | 1.85% | Download CIF |
| GAFF+UMA | P21 (4) | 6.769 | 7.376 | 13.250 | 90.00 | 99.04 | 90.00 | -452.313 eV | 0.38% | 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.