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) | 15.517 | 12.726 | 16.627 | 90.00 | 97.31 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 15.401 | 12.340 | 16.791 | 90.00 | 97.06 | 90.00 | -2199.502 eV | 0.82% | Download CIF |
| MACE-OFF | P21 (4) | 15.354 | 12.506 | 16.393 | 90.00 | 97.40 | 90.00 | -233093.915 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21 (4) | 15.521 | 12.727 | 16.629 | 90.00 | 97.33 | 90.00 | -2193.199 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.223 | 12.161 | 17.098 | 90.00 | 97.29 | 90.00 | -2199.706 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.304 | 12.582 | 16.264 | 90.00 | 99.61 | 90.00 | -233093.726 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P21 (4) | 15.457 | 12.748 | 16.427 | 90.00 | 99.13 | 90.00 | -2193.032 eV | 0.46% | 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.