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) | 14.610 | 7.150 | 13.190 | 90.00 | 110.80 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 14.368 | 7.280 | 13.038 | 90.00 | 107.94 | 90.00 | -942.294 eV | 1.04% | Download CIF |
| MACE-OFF | P21/c (14) | 13.568 | 6.111 | 12.403 | 90.00 | 106.16 | 90.00 | -86454.059 kJ/mol | 5.04% | Download CIF |
| UMA | P21/c (14) | 14.535 | 8.650 | 13.047 | 90.00 | 110.81 | 90.00 | -937.706 eV | 3.76% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.862 | 7.433 | 13.045 | 90.00 | 108.81 | 90.00 | -941.153 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.232 | 8.628 | 12.284 | 90.00 | 112.75 | 90.00 | -87711.678 kJ/mol | 5.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.745 | 8.751 | 13.158 | 90.00 | 115.01 | 90.00 | -937.802 eV | 4.32% | 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.