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) | 10.176 | 23.521 | 7.404 | 90.00 | 95.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.474 | 22.811 | 7.294 | 90.00 | 93.39 | 90.00 | -1153.068 eV | 1.45% | Download CIF |
| MACE-OFF | P21/c (14) | 9.951 | 22.849 | 7.326 | 90.00 | 100.45 | 90.00 | -130611.356 kJ/mol | 1.46% | Download CIF |
| UMA Best | P21/c (14) | 10.181 | 23.535 | 7.404 | 90.00 | 95.69 | 90.00 | -1149.869 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.621 | 21.371 | 7.592 | 90.00 | 91.71 | 90.00 | -1152.253 eV | 3.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.241 | 21.743 | 7.519 | 90.00 | 97.78 | 90.00 | -130611.145 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.532 | 22.089 | 7.749 | 90.00 | 95.18 | 90.00 | -1149.140 eV | 2.42% | 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.