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 | P2/c (13) | 12.455 | 6.501 | 21.409 | 90.00 | 100.48 | 90.00 | - | - | Download CIF |
| MACE | P2/c (13) | 13.175 | 6.290 | 21.473 | 90.00 | 106.40 | 90.00 | -1171.777 eV | 2.10% | Download CIF |
| MACE-OFF | P2/c (13) | 12.285 | 6.410 | 20.663 | 90.00 | 98.80 | 90.00 | -114496.352 kJ/mol | 1.20% | Download CIF |
| UMA Best | P2/c (13) | 12.462 | 6.503 | 21.414 | 90.00 | 100.45 | 90.00 | -1167.105 eV | 0.02% | Download CIF |
| GAFF+MACE | P2/c (13) | 12.630 | 6.284 | 22.395 | 90.00 | 102.25 | 90.00 | -1171.241 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | P2/c (13) | 12.742 | 6.310 | 21.093 | 90.00 | 101.93 | 90.00 | -114496.004 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P2/c (13) | 12.955 | 6.451 | 22.199 | 90.00 | 103.65 | 90.00 | -1166.697 eV | 1.71% | 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.