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) | 10.685 | 15.267 | 13.269 | 90.00 | 104.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.223 | 15.101 | 12.622 | 90.00 | 106.96 | 90.00 | -1398.590 eV | 1.97% | Download CIF |
| MACE-OFF | P21/c (14) | 10.378 | 14.973 | 12.682 | 90.00 | 104.95 | 90.00 | -146061.779 kJ/mol | 1.61% | Download CIF |
| UMA Best | P21/c (14) | 10.593 | 15.224 | 13.136 | 90.00 | 104.70 | 90.00 | -1392.396 eV | 0.41% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.213 | 15.171 | 12.509 | 90.00 | 106.84 | 90.00 | -1398.513 eV | 2.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.555 | 15.063 | 12.380 | 90.00 | 104.45 | 90.00 | -146061.774 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.583 | 15.243 | 13.066 | 90.00 | 104.59 | 90.00 | -1392.432 eV | 0.48% | 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.