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) | 11.390 | 6.584 | 12.032 | 90.00 | 117.02 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.112 | 6.420 | 11.774 | 90.00 | 118.02 | 90.00 | -541.292 eV | 1.27% | Download CIF |
| MACE-OFF | P21 (4) | 11.123 | 6.498 | 11.829 | 90.00 | 116.42 | 90.00 | -62317.328 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21 (4) | 11.398 | 6.588 | 12.040 | 90.00 | 117.00 | 90.00 | -539.911 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 11.082 | 6.330 | 11.745 | 90.00 | 115.89 | 90.00 | -541.267 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.157 | 6.390 | 11.869 | 90.00 | 117.51 | 90.00 | -62317.292 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P21 (4) | 11.460 | 6.523 | 12.092 | 90.00 | 117.98 | 90.00 | -539.891 eV | 0.43% | 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.