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) | 8.458 | 14.243 | 22.505 | 90.00 | 111.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.347 | 14.044 | 22.151 | 90.00 | 111.81 | 90.00 | -1668.493 eV | 0.72% | Download CIF |
| MACE-OFF | P21/c (14) | 8.415 | 14.052 | 22.341 | 90.00 | 112.09 | 90.00 | -180841.753 kJ/mol | 0.45% | Download CIF |
| UMA Best | P21/c (14) | 8.459 | 14.245 | 22.510 | 90.00 | 111.90 | 90.00 | -1659.548 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.010 | 14.460 | 21.902 | 90.00 | 110.66 | 90.00 | -1668.489 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.060 | 14.602 | 21.736 | 90.00 | 110.94 | 90.00 | -180841.999 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.054 | 14.914 | 22.056 | 90.00 | 110.24 | 90.00 | -1659.515 eV | 2.07% | 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.