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) | 32.395 | 7.215 | 22.738 | 90.00 | 113.06 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 32.645 | 7.582 | 21.452 | 90.00 | 113.39 | 90.00 | -2666.416 eV | 1.95% | Download CIF |
| MACE-OFF | C2/c (15) | 32.514 | 7.293 | 22.457 | 90.00 | 113.69 | 90.00 | -309156.756 kJ/mol | 0.50% | Download CIF |
| UMA Best | C2/c (15) | 32.420 | 7.218 | 22.742 | 90.00 | 113.07 | 90.00 | -2659.677 eV | 0.02% | Download CIF |
| GAFF+MACE | C2/c (15) | 30.746 | 7.770 | 21.406 | 90.00 | 123.93 | 90.00 | -2667.510 eV | 4.11% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 31.797 | 7.307 | 22.194 | 90.00 | 119.59 | 90.00 | -309156.390 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | C2/c (15) | 31.535 | 7.367 | 22.431 | 90.00 | 121.04 | 90.00 | -2659.981 eV | 1.76% | 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.