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) | 11.452 | 8.899 | 15.330 | 90.00 | 105.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.254 | 8.785 | 14.942 | 90.00 | 106.22 | 90.00 | -955.753 eV | 0.95% | Download CIF |
| MACE-OFF | P21/c (14) | 11.427 | 8.548 | 15.090 | 90.00 | 106.39 | 90.00 | -112023.789 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21/c (14) | 11.424 | 8.813 | 15.285 | 90.00 | 106.20 | 90.00 | -952.831 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.254 | 8.828 | 14.480 | 90.00 | 103.80 | 90.00 | -955.687 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.236 | 8.732 | 14.105 | 90.00 | 104.40 | 90.00 | -112023.627 kJ/mol | 2.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.432 | 9.091 | 14.158 | 90.00 | 105.30 | 90.00 | -952.537 eV | 1.72% | 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.