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 (4) | 9.032 | 15.270 | 9.398 | 90.00 | 100.17 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.924 | 14.840 | 9.826 | 90.00 | 97.78 | 90.00 | -837.768 eV | 1.65% | Download CIF |
| MACE-OFF | P21 (4) | 8.940 | 14.220 | 9.536 | 90.00 | 102.63 | 90.00 | -87324.768 kJ/mol | 1.79% | Download CIF |
| UMA Best | P21 (4) | 9.034 | 15.212 | 9.393 | 90.00 | 100.09 | 90.00 | -834.522 eV | 0.08% | Download CIF |
| GAFF+MACE | P21 (4) | 8.998 | 14.686 | 9.628 | 90.00 | 98.35 | 90.00 | -837.929 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.103 | 14.444 | 9.360 | 90.00 | 100.23 | 90.00 | -87324.638 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P21 (4) | 9.172 | 14.707 | 9.482 | 90.00 | 100.42 | 90.00 | -834.436 eV | 1.04% | 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.