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) | 27.344 | 8.421 | 7.811 | 90.00 | 93.35 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 26.565 | 8.372 | 7.744 | 90.00 | 94.23 | 90.00 | -1202.594 eV | 0.80% | Download CIF |
| MACE-OFF | C2 (5) | 26.812 | 8.199 | 7.610 | 90.00 | 93.04 | 90.00 | -137235.816 kJ/mol | 1.22% | Download CIF |
| UMA Best | C2 (5) | 27.366 | 8.363 | 7.704 | 90.00 | 92.76 | 90.00 | -1199.145 eV | 0.41% | Download CIF |
| GAFF+MACE | C2 (5) | 26.589 | 8.087 | 7.971 | 90.00 | 92.99 | 90.00 | -1202.694 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 26.589 | 8.073 | 7.828 | 90.00 | 91.50 | 90.00 | -137235.726 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | C2 (5) | 26.921 | 8.217 | 8.006 | 90.00 | 91.99 | 90.00 | -1198.925 eV | 1.20% | 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.