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) | 5.839 | 41.525 | 7.995 | 90.00 | 98.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.933 | 39.821 | 7.808 | 90.00 | 97.44 | 90.00 | -1306.621 eV | 1.43% | Download CIF |
| MACE-OFF | P21/c (14) | 5.609 | 41.646 | 7.798 | 90.00 | 97.30 | 90.00 | -119188.640 kJ/mol | 1.22% | Download CIF |
| UMA Best | P21/c (14) | 5.841 | 41.566 | 7.997 | 90.00 | 98.32 | 90.00 | -1305.410 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.669 | 40.575 | 8.016 | 90.00 | 96.68 | 90.00 | -1306.295 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.327 | 40.778 | 8.337 | 90.00 | 93.60 | 90.00 | -119188.278 kJ/mol | 2.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.493 | 40.893 | 8.539 | 90.00 | 95.09 | 90.00 | -1305.066 eV | 2.68% | 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.