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 (4) | 5.135 | 11.013 | 6.324 | 90.00 | 94.47 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.068 | 10.633 | 6.063 | 90.00 | 93.14 | 90.00 | -244.526 eV | 1.60% | Download CIF |
| MACE-OFF | P21 (4) | 5.010 | 10.875 | 6.214 | 90.00 | 94.36 | 90.00 | -35936.806 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21 (4) | 5.074 | 11.068 | 6.337 | 90.00 | 94.27 | 90.00 | -243.701 eV | 0.34% | Download CIF |
| GAFF+MACE | P21 (4) | 5.496 | 10.660 | 5.983 | 90.00 | 106.73 | 90.00 | -244.667 eV | 3.74% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.043 | 10.799 | 6.158 | 90.00 | 96.60 | 90.00 | -35936.798 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P21 (4) | 5.149 | 11.002 | 6.356 | 90.00 | 97.43 | 90.00 | -243.641 eV | 0.42% | 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.