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) | 15.058 | 8.737 | 15.720 | 90.00 | 110.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.254 | 8.756 | 15.221 | 90.00 | 113.67 | 90.00 | -1219.495 eV | 1.77% | Download CIF |
| MACE-OFF | P21/c (14) | 14.798 | 8.582 | 15.275 | 90.00 | 110.25 | 90.00 | -136509.911 kJ/mol | 1.06% | Download CIF |
| UMA | P21/c (14) | 15.066 | 8.740 | 15.724 | 90.00 | 110.31 | 90.00 | -1213.935 eV | 0.02% | Download CIF |
| GAFF+MACE Best | P21/c (14) | 15.058 | 8.737 | 15.720 | 90.00 | 110.30 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.017 | 8.681 | 14.683 | 90.00 | 109.49 | 90.00 | -136509.778 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.075 | 8.639 | 15.761 | 90.00 | 109.86 | 90.00 | -1213.809 eV | 0.29% | 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.