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 (5) | 12.470 | 5.659 | 17.700 | 90.00 | 91.43 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 12.181 | 5.488 | 17.267 | 90.00 | 90.09 | 90.00 | -859.118 eV | 1.42% | Download CIF |
| MACE-OFF | C2 (5) | 12.338 | 5.551 | 17.099 | 90.00 | 91.90 | 90.00 | -113146.869 kJ/mol | 1.10% | Download CIF |
| UMA | C2 (5) | 12.424 | 5.637 | 17.643 | 90.00 | 91.33 | 90.00 | -855.057 eV | 0.19% | Download CIF |
| GAFF+MACE | C2 (5) | 12.209 | 5.509 | 17.442 | 90.00 | 90.65 | 90.00 | -859.040 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 12.275 | 5.600 | 17.324 | 90.00 | 92.22 | 90.00 | -113146.758 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA Best | C2 (5) | 12.418 | 5.669 | 17.673 | 90.00 | 91.31 | 90.00 | -855.005 eV | 0.14% | 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.