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) | 10.449 | 5.819 | 23.624 | 90.00 | 91.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.077 | 5.579 | 23.647 | 90.00 | 92.55 | 90.00 | -1005.790 eV | 1.44% | Download CIF |
| MACE-OFF | P21/c (14) | 10.047 | 5.628 | 23.319 | 90.00 | 90.51 | 90.00 | -106395.433 kJ/mol | 1.45% | Download CIF |
| UMA Best | P21/c (14) | 10.344 | 5.741 | 23.634 | 90.00 | 91.10 | 90.00 | -1001.622 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.393 | 5.500 | 24.017 | 90.00 | 91.91 | 90.00 | -1005.572 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.248 | 5.502 | 23.696 | 90.00 | 90.86 | 90.00 | -106395.375 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.421 | 5.647 | 23.954 | 90.00 | 91.91 | 90.00 | -1001.540 eV | 0.85% | 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.