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) | 7.116 | 8.414 | 8.462 | 103.24 | 103.11 | 97.98 | - | - | Download CIF |
| MACE | P-1 (2) | 7.018 | 7.963 | 8.292 | 99.55 | 105.26 | 97.59 | -293.673 eV | 2.04% | Download CIF |
| MACE-OFF | P-1 (2) | 7.049 | 8.220 | 8.264 | 101.29 | 103.42 | 99.62 | -42157.089 kJ/mol | 1.29% | Download CIF |
| UMA Best | P-1 (2) | 7.137 | 8.428 | 8.481 | 103.22 | 103.01 | 98.05 | -292.291 eV | 0.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.231 | 7.575 | 8.510 | 96.70 | 108.87 | 98.81 | -293.713 eV | 3.24% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.057 | 8.167 | 8.236 | 99.15 | 104.24 | 99.19 | -42156.941 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.149 | 8.472 | 8.517 | 103.05 | 102.99 | 97.83 | -292.291 eV | 0.34% | 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.