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) | 12.500 | 21.107 | 7.449 | 90.00 | 105.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.074 | 20.851 | 7.213 | 90.00 | 105.94 | 90.00 | -1262.743 eV | 1.33% | Download CIF |
| MACE-OFF | P21/c (14) | 12.280 | 20.608 | 7.270 | 90.00 | 105.71 | 90.00 | -145387.206 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21/c (14) | 12.501 | 21.108 | 7.445 | 90.00 | 105.57 | 90.00 | -1257.006 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.749 | 20.186 | 7.570 | 90.00 | 104.12 | 90.00 | -1262.789 eV | 2.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.752 | 20.135 | 7.520 | 90.00 | 102.76 | 90.00 | -145387.326 kJ/mol | 2.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.004 | 20.347 | 7.713 | 90.00 | 104.12 | 90.00 | -1257.066 eV | 1.99% | 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.