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) | 26.074 | 8.507 | 12.549 | 90.00 | 91.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 25.292 | 8.476 | 12.220 | 90.00 | 92.80 | 90.00 | -1793.127 eV | 1.11% | Download CIF |
| MACE-OFF | P21/c (14) | 24.778 | 8.452 | 12.315 | 90.00 | 90.45 | 90.00 | -220070.114 kJ/mol | 1.36% | Download CIF |
| UMA Best | P21/c (14) | 26.076 | 8.509 | 12.552 | 90.00 | 91.61 | 90.00 | -1788.367 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 25.375 | 8.556 | 12.010 | 90.00 | 92.30 | 90.00 | -1793.137 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 25.068 | 8.525 | 12.033 | 90.00 | 91.49 | 90.00 | -220070.018 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P21/c (14) | 25.920 | 8.602 | 12.215 | 90.00 | 90.30 | 90.00 | -1788.321 eV | 0.85% | 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.