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) | 7.231 | 7.272 | 14.036 | 90.00 | 94.06 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.047 | 7.148 | 14.156 | 90.00 | 93.55 | 90.00 | -518.573 eV | 0.90% | Download CIF |
| MACE-OFF | P21 (4) | 7.147 | 7.064 | 13.967 | 90.00 | 95.57 | 90.00 | -64267.764 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21 (4) | 7.244 | 7.283 | 14.063 | 90.00 | 94.18 | 90.00 | -514.819 eV | 0.10% | Download CIF |
| GAFF+MACE | P21 (4) | 7.035 | 7.085 | 14.240 | 90.00 | 93.40 | 90.00 | -518.578 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.140 | 7.379 | 13.250 | 90.00 | 93.49 | 90.00 | -64267.630 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P21 (4) | 7.329 | 7.646 | 13.345 | 90.00 | 93.20 | 90.00 | -514.716 eV | 1.98% | 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.