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) | 10.456 | 7.028 | 25.252 | 90.00 | 90.95 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.335 | 6.711 | 24.191 | 90.00 | 92.15 | 90.00 | -1209.331 eV | 1.75% | Download CIF |
| MACE-OFF | P21/c (14) | 10.307 | 6.686 | 24.041 | 90.00 | 91.43 | 90.00 | -123254.612 kJ/mol | 1.89% | Download CIF |
| UMA Best | P21/c (14) | 10.391 | 6.972 | 25.039 | 90.00 | 91.33 | 90.00 | -1200.888 eV | 0.41% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.392 | 6.661 | 24.179 | 90.00 | 91.68 | 90.00 | -1209.236 eV | 1.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.428 | 6.624 | 24.040 | 90.00 | 91.86 | 90.00 | -123254.571 kJ/mol | 1.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.605 | 6.789 | 24.568 | 90.00 | 90.82 | 90.00 | -1200.826 eV | 1.27% | 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.