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) | 25.059 | 15.988 | 11.328 | 90.00 | 99.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 25.487 | 15.926 | 10.830 | 90.00 | 100.24 | 90.00 | -3004.365 eV | 1.11% | Download CIF |
| MACE-OFF | P21/c (14) | 24.801 | 15.942 | 11.281 | 90.00 | 100.06 | 90.00 | -348365.603 kJ/mol | 0.30% | Download CIF |
| UMA Best | P21/c (14) | 25.066 | 15.995 | 11.331 | 90.00 | 99.95 | 90.00 | -2991.920 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 24.817 | 16.141 | 10.901 | 90.00 | 100.23 | 90.00 | -3004.348 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 24.542 | 16.158 | 11.056 | 90.00 | 99.95 | 90.00 | -348365.210 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 24.931 | 16.377 | 11.168 | 90.00 | 99.75 | 90.00 | -2991.212 eV | 0.75% | 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.