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) | 9.572 | 23.209 | 10.989 | 90.00 | 121.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.454 | 22.914 | 11.070 | 90.00 | 121.38 | 90.00 | -1448.122 eV | 0.56% | Download CIF |
| MACE-OFF | P21/c (14) | 9.278 | 22.506 | 10.711 | 90.00 | 121.36 | 90.00 | -147624.917 kJ/mol | 1.46% | Download CIF |
| UMA Best | P21/c (14) | 9.575 | 23.214 | 10.993 | 90.00 | 121.53 | 90.00 | -1444.375 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.378 | 22.907 | 10.477 | 90.00 | 118.41 | 90.00 | -1448.456 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.371 | 23.021 | 10.001 | 90.00 | 116.43 | 90.00 | -147624.637 kJ/mol | 2.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.540 | 23.740 | 10.302 | 90.00 | 117.43 | 90.00 | -1444.066 eV | 1.86% | 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.