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) | 9.644 | 14.449 | 9.084 | 90.00 | 93.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.415 | 13.172 | 9.481 | 90.00 | 95.83 | 90.00 | -890.873 eV | 2.80% | Download CIF |
| MACE-OFF | P21/c (14) | 9.437 | 14.310 | 8.770 | 90.00 | 96.14 | 90.00 | -103309.445 kJ/mol | 1.33% | Download CIF |
| UMA Best | P21/c (14) | 9.622 | 14.368 | 9.079 | 90.00 | 93.52 | 90.00 | -887.118 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.242 | 14.566 | 8.910 | 90.00 | 98.68 | 90.00 | -889.750 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.202 | 14.621 | 8.870 | 90.00 | 97.07 | 90.00 | -103309.390 kJ/mol | 1.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.314 | 14.685 | 9.159 | 90.00 | 95.28 | 90.00 | -886.881 eV | 1.14% | 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.