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) | 18.541 | 5.733 | 18.872 | 90.00 | 95.80 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.196 | 5.613 | 18.877 | 90.00 | 97.08 | 90.00 | -1389.838 eV | 0.78% | Download CIF |
| MACE-OFF | P21/c (14) | 18.314 | 5.476 | 18.634 | 90.00 | 97.14 | 90.00 | -159861.113 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21/c (14) | 18.558 | 5.736 | 18.885 | 90.00 | 95.81 | 90.00 | -1382.804 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.455 | 5.369 | 19.190 | 90.00 | 95.69 | 90.00 | -1389.878 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.487 | 5.374 | 18.757 | 90.00 | 96.34 | 90.00 | -159861.117 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.867 | 5.565 | 19.134 | 90.00 | 94.76 | 90.00 | -1382.806 eV | 1.11% | 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.