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 | P1 (1) | 6.203 | 11.723 | 11.726 | 116.95 | 100.22 | 100.09 | - | - | Download CIF |
| MACE | P1 (1) | 5.968 | 11.654 | 11.679 | 117.19 | 99.69 | 99.50 | -442.005 eV | 0.92% | Download CIF |
| MACE-OFF | P1 (1) | 6.209 | 10.183 | 11.486 | 64.19 | 75.39 | 83.27 | -64115.565 kJ/mol | 11.29% | Download CIF |
| UMA Best | P1 (1) | 6.178 | 11.663 | 11.691 | 116.85 | 100.22 | 100.01 | -440.027 eV | 0.22% | Download CIF |
| GAFF+MACE | P1 (1) | 5.900 | 11.572 | 11.717 | 115.86 | 101.20 | 98.41 | -441.994 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 5.960 | 10.253 | 11.487 | 110.82 | 104.53 | 92.77 | -64114.375 kJ/mol | 4.73% | Download CIF |
| GAFF+UMA | P1 (1) | 6.132 | 11.520 | 11.570 | 116.40 | 100.62 | 99.90 | -440.033 eV | 0.81% | 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.