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) | 12.655 | 26.523 | 12.134 | 90.00 | 105.80 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.361 | 25.549 | 11.682 | 90.00 | 106.23 | 90.00 | -2653.406 eV | 1.66% | Download CIF |
| MACE-OFF | P21/c (14) | 12.443 | 25.833 | 11.794 | 90.00 | 107.24 | 90.00 | -247546.095 kJ/mol | 1.31% | Download CIF |
| UMA Best | P21/c (14) | 12.570 | 26.464 | 12.101 | 90.00 | 106.43 | 90.00 | -2633.800 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.272 | 25.287 | 11.859 | 90.00 | 106.33 | 90.00 | -2653.565 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.384 | 25.290 | 11.956 | 90.00 | 107.23 | 90.00 | -247546.129 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.541 | 26.083 | 12.290 | 90.00 | 106.51 | 90.00 | -2633.746 eV | 0.71% | 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.