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) | 3.740 | 13.551 | 22.332 | 90.00 | 99.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.811 | 13.792 | 21.923 | 90.00 | 97.77 | 90.00 | -612.509 eV | 1.06% | Download CIF |
| MACE-OFF | P21/c (14) | 3.433 | 12.978 | 21.240 | 90.00 | 97.59 | 90.00 | -106792.516 kJ/mol | 3.05% | Download CIF |
| UMA Best | P21/c (14) | 3.747 | 13.524 | 22.223 | 90.00 | 99.50 | 90.00 | -741.458 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.904 | 13.530 | 21.599 | 90.00 | 99.59 | 90.00 | -743.789 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.657 | 13.481 | 22.308 | 90.00 | 98.83 | 90.00 | -107229.757 kJ/mol | 0.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.753 | 13.510 | 22.255 | 90.00 | 99.56 | 90.00 | -741.442 eV | 0.19% | 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.