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) | 15.251 | 5.947 | 16.288 | 90.00 | 114.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.208 | 5.765 | 17.570 | 90.00 | 113.20 | 90.00 | -890.852 eV | 3.11% | Download CIF |
| MACE-OFF | P21/c (14) | 15.353 | 5.666 | 16.152 | 90.00 | 115.50 | 90.00 | -127601.838 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21/c (14) | 15.319 | 5.967 | 16.387 | 90.00 | 115.01 | 90.00 | -885.443 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.188 | 5.775 | 17.575 | 90.00 | 113.23 | 90.00 | -890.852 eV | 3.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.120 | 5.805 | 16.277 | 90.00 | 115.93 | 90.00 | -127601.711 kJ/mol | 0.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.157 | 6.048 | 16.597 | 90.00 | 115.63 | 90.00 | -885.364 eV | 0.78% | 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.