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 | P-1 (2) | 9.147 | 10.239 | 10.458 | 60.72 | 78.91 | 71.33 | - | - | Download CIF |
| MACE | P-1 (2) | 9.049 | 10.164 | 10.401 | 60.99 | 78.15 | 70.49 | -562.932 eV | 0.57% | Download CIF |
| MACE-OFF | P-1 (2) | 9.052 | 9.615 | 10.160 | 62.19 | 82.54 | 71.20 | -63023.394 kJ/mol | 2.15% | Download CIF |
| UMA Best | P-1 (2) | 9.131 | 10.214 | 10.439 | 60.76 | 79.08 | 71.29 | -560.485 eV | 0.12% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.203 | 10.229 | 10.541 | 116.30 | 104.21 | 104.12 | -562.983 eV | 10.77% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.132 | 9.996 | 10.065 | 62.33 | 68.27 | 79.79 | -63023.272 kJ/mol | 2.97% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.322 | 10.241 | 10.520 | 61.05 | 67.38 | 80.08 | -560.416 eV | 2.33% | 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.