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 | C2/c (15) | 12.300 | 9.692 | 24.779 | 90.00 | 94.90 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 11.927 | 9.363 | 24.248 | 90.00 | 94.35 | 90.00 | -1928.196 eV | 1.48% | Download CIF |
| MACE-OFF | C2/c (15) | 12.099 | 9.515 | 23.509 | 90.00 | 93.03 | 90.00 | -243928.517 kJ/mol | 1.60% | Download CIF |
| UMA Best | C2/c (15) | 12.229 | 9.648 | 24.753 | 90.00 | 94.79 | 90.00 | -1919.025 eV | 0.20% | Download CIF |
| GAFF+MACE | C2/c (15) | 12.239 | 9.361 | 24.289 | 90.00 | 93.92 | 90.00 | -1927.368 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 12.630 | 9.264 | 23.455 | 90.00 | 95.18 | 90.00 | -243928.306 kJ/mol | 2.10% | Download CIF |
| GAFF+UMA | C2/c (15) | 12.684 | 9.446 | 24.253 | 90.00 | 96.03 | 90.00 | -1918.698 eV | 1.40% | 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.