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) | 6.383 | 7.312 | 24.276 | 90.00 | 96.36 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.461 | 6.879 | 23.757 | 90.00 | 94.77 | 90.00 | -760.307 eV | 1.69% | Download CIF |
| MACE-OFF | P21 (4) | 6.277 | 7.131 | 24.008 | 90.00 | 95.63 | 90.00 | -84440.716 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21 (4) | 6.385 | 7.314 | 24.295 | 90.00 | 96.35 | 90.00 | -756.661 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 6.527 | 6.863 | 23.522 | 90.00 | 96.20 | 90.00 | -760.268 eV | 1.93% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.419 | 7.062 | 23.705 | 90.00 | 96.60 | 90.00 | -84440.711 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P21 (4) | 6.548 | 7.220 | 23.980 | 90.00 | 97.54 | 90.00 | -756.600 eV | 0.96% | 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.