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) | 8.033 | 8.569 | 18.521 | 86.06 | 79.08 | 63.59 | - | - | Download CIF |
| MACE | P-1 (2) | 8.060 | 8.552 | 18.370 | 85.81 | 78.57 | 63.93 | -791.248 eV | 0.33% | Download CIF |
| MACE-OFF | P-1 (2) | 7.953 | 8.455 | 18.276 | 86.61 | 79.97 | 63.20 | -76329.744 kJ/mol | 0.78% | Download CIF |
| UMA Best | P-1 (2) | 8.055 | 8.592 | 18.565 | 86.15 | 79.24 | 63.58 | -787.595 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.288 | 8.628 | 17.474 | 87.79 | 77.20 | 65.72 | -791.328 eV | 2.12% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.932 | 8.241 | 18.954 | 86.63 | 80.17 | 63.26 | -76329.694 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.050 | 8.488 | 19.192 | 86.33 | 80.01 | 62.21 | -787.544 eV | 1.04% | 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.