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) | 25.857 | 8.766 | 22.198 | 90.00 | 115.87 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 25.721 | 8.247 | 21.800 | 90.00 | 111.99 | 90.00 | -3045.542 eV | 1.73% | Download CIF |
| MACE-OFF | C2/c (15) | 25.608 | 8.605 | 22.138 | 90.00 | 115.28 | 90.00 | -372569.501 kJ/mol | 0.57% | Download CIF |
| UMA Best | C2/c (15) | 25.862 | 8.767 | 22.201 | 90.00 | 115.87 | 90.00 | -3028.770 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 25.694 | 8.255 | 21.798 | 90.00 | 111.94 | 90.00 | -3045.535 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 25.551 | 8.478 | 22.346 | 90.00 | 114.43 | 90.00 | -372569.465 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | C2/c (15) | 25.723 | 8.556 | 22.434 | 90.00 | 113.35 | 90.00 | -3028.492 eV | 0.90% | 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.