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) | 14.236 | 5.220 | 20.111 | 90.00 | 99.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.239 | 5.137 | 20.443 | 90.00 | 97.16 | 90.00 | -912.689 eV | 0.75% | Download CIF |
| MACE-OFF | P21/c (14) | 14.277 | 5.138 | 19.643 | 90.00 | 100.31 | 90.00 | -139848.373 kJ/mol | 0.78% | Download CIF |
| UMA Best | P21/c (14) | 14.284 | 5.238 | 20.137 | 90.00 | 99.37 | 90.00 | -911.928 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.778 | 5.135 | 20.774 | 90.00 | 95.69 | 90.00 | -912.892 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.450 | 4.998 | 19.461 | 90.00 | 94.53 | 90.00 | -139848.048 kJ/mol | 1.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.759 | 5.175 | 20.315 | 90.00 | 90.76 | 90.00 | -911.513 eV | 1.67% | 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.