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 | C2/c (15) | 8.172 | 11.597 | 16.394 | 90.00 | 103.69 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 8.495 | 11.758 | 14.936 | 90.00 | 104.69 | 90.00 | -977.916 eV | 2.47% | Download CIF |
| MACE-OFF | C2/c (15) | 8.109 | 11.252 | 14.167 | 90.00 | 100.13 | 90.00 | -134631.631 kJ/mol | 3.22% | Download CIF |
| UMA Best | C2/c (15) | 8.210 | 11.555 | 16.311 | 90.00 | 104.15 | 90.00 | -974.830 eV | 0.26% | Download CIF |
| GAFF+MACE | C2/c (15) | 8.338 | 11.580 | 15.225 | 90.00 | 105.28 | 90.00 | -977.744 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 8.259 | 11.386 | 15.509 | 90.00 | 103.84 | 90.00 | -135638.719 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | C2/c (15) | 8.215 | 11.540 | 16.005 | 90.00 | 103.58 | 90.00 | -974.710 eV | 0.57% | 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.