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 | P212121 (19) | 10.348 | 10.511 | 16.053 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.208 | 10.417 | 15.684 | 90.00 | 90.00 | 90.00 | -1232.107 eV | 0.76% | Download CIF |
| MACE-OFF | P212121 (19) | 10.225 | 10.259 | 15.920 | 90.00 | 90.00 | 90.00 | -125107.555 kJ/mol | 0.74% | Download CIF |
| UMA Best | P212121 (19) | 10.349 | 10.511 | 16.047 | 90.00 | 90.00 | 90.00 | -1224.787 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.123 | 10.380 | 15.714 | 90.00 | 90.00 | 90.00 | -1232.110 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.100 | 10.210 | 16.304 | 90.00 | 90.00 | 90.00 | -125107.375 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.255 | 10.421 | 16.201 | 90.00 | 90.00 | 90.00 | -1224.602 eV | 0.45% | 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.