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 | P-1 (2) | 8.245 | 9.070 | 15.501 | 93.34 | 91.41 | 110.26 | - | - | Download CIF |
| MACE | P-1 (2) | 8.152 | 8.837 | 15.363 | 92.09 | 93.90 | 109.86 | -699.107 eV | 1.15% | Download CIF |
| MACE-OFF | P-1 (2) | 8.116 | 8.868 | 15.294 | 94.25 | 91.03 | 110.02 | -87117.563 kJ/mol | 1.00% | Download CIF |
| UMA Best | P-1 (2) | 8.203 | 9.034 | 15.487 | 93.36 | 91.43 | 110.29 | -695.442 eV | 0.17% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.258 | 8.421 | 15.588 | 94.64 | 92.24 | 107.26 | -698.832 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.951 | 8.634 | 15.431 | 95.88 | 91.07 | 104.96 | -87117.453 kJ/mol | 2.23% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.114 | 8.767 | 15.682 | 95.25 | 91.62 | 105.31 | -695.333 eV | 1.67% | 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.