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 (4) | 6.407 | 9.461 | 16.458 | 90.00 | 94.24 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.209 | 9.063 | 15.956 | 90.00 | 95.24 | 90.00 | -669.939 eV | 1.82% | Download CIF |
| MACE-OFF | P21 (4) | 6.239 | 9.231 | 16.004 | 90.00 | 95.54 | 90.00 | -75981.760 kJ/mol | 1.42% | Download CIF |
| UMA Best | P21 (4) | 6.346 | 9.378 | 16.331 | 90.00 | 94.38 | 90.00 | -666.438 eV | 0.45% | Download CIF |
| GAFF+MACE | P21 (4) | 6.227 | 9.032 | 15.892 | 90.00 | 96.04 | 90.00 | -669.951 eV | 1.96% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.256 | 9.131 | 15.991 | 90.00 | 96.34 | 90.00 | -75981.756 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P21 (4) | 6.376 | 9.305 | 16.247 | 90.00 | 95.21 | 90.00 | -666.401 eV | 0.66% | 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.