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) | 16.736 | 9.403 | 19.307 | 90.00 | 101.33 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 16.714 | 9.072 | 18.856 | 90.00 | 101.78 | 90.00 | -2091.691 eV | 1.04% | Download CIF |
| MACE-OFF | C2/c (15) | 16.458 | 9.301 | 19.164 | 90.00 | 101.24 | 90.00 | -257094.097 kJ/mol | 0.59% | Download CIF |
| UMA Best | C2/c (15) | 16.733 | 9.403 | 19.305 | 90.00 | 101.33 | 90.00 | -2081.643 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 16.709 | 9.025 | 18.984 | 90.00 | 101.60 | 90.00 | -2091.688 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 16.234 | 9.313 | 19.567 | 90.00 | 102.30 | 90.00 | -257094.002 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | C2/c (15) | 16.491 | 9.380 | 19.582 | 90.00 | 102.18 | 90.00 | -2081.556 eV | 0.60% | 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.