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) | 15.242 | 11.258 | 9.017 | 90.00 | 96.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.679 | 11.186 | 9.138 | 90.00 | 97.76 | 90.00 | -1014.710 eV | 1.06% | Download CIF |
| MACE-OFF | P21/c (14) | 15.172 | 10.573 | 8.889 | 90.00 | 96.92 | 90.00 | -112282.624 kJ/mol | 1.36% | Download CIF |
| UMA Best | P21/c (14) | 15.181 | 11.243 | 8.939 | 90.00 | 97.35 | 90.00 | -1010.894 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.968 | 9.292 | 11.334 | 90.00 | 90.95 | 90.00 | -1014.856 eV | 9.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.305 | 8.916 | 10.760 | 90.00 | 92.23 | 90.00 | -112282.668 kJ/mol | 8.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.571 | 9.337 | 10.874 | 90.00 | 91.14 | 90.00 | -1010.671 eV | 7.51% | 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.