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) | 19.288 | 15.840 | 15.485 | 90.00 | 124.30 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 19.626 | 15.609 | 14.798 | 90.00 | 127.32 | 90.00 | -2495.548 eV | 1.55% | Download CIF |
| MACE-OFF | C2/c (15) | 18.950 | 15.805 | 15.186 | 90.00 | 124.34 | 90.00 | -281873.536 kJ/mol | 0.65% | Download CIF |
| UMA Best | C2/c (15) | 19.172 | 15.850 | 15.378 | 90.00 | 124.54 | 90.00 | -2485.843 eV | 0.25% | Download CIF |
| GAFF+MACE | C2/c (15) | 19.741 | 15.471 | 15.316 | 90.00 | 128.36 | 90.00 | -2495.217 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 19.712 | 15.341 | 15.312 | 90.00 | 126.93 | 90.00 | -281873.569 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | C2/c (15) | 19.747 | 15.494 | 15.494 | 90.00 | 127.10 | 90.00 | -2485.561 eV | 1.03% | 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.