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) | 14.252 | 6.780 | 31.968 | 90.00 | 101.25 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 14.542 | 6.531 | 31.923 | 90.00 | 103.00 | 90.00 | -2154.968 eV | 1.14% | Download CIF |
| MACE-OFF | C2/c (15) | 13.834 | 6.666 | 31.259 | 90.00 | 100.60 | 90.00 | -228546.885 kJ/mol | 1.20% | Download CIF |
| UMA Best | C2/c (15) | 14.253 | 6.781 | 31.976 | 90.00 | 101.24 | 90.00 | -2145.245 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 14.360 | 6.546 | 32.116 | 90.00 | 102.28 | 90.00 | -2154.882 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 13.735 | 6.700 | 31.828 | 90.00 | 102.09 | 90.00 | -228546.684 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | C2/c (15) | 14.502 | 6.966 | 32.619 | 90.00 | 102.35 | 90.00 | -2144.713 eV | 1.19% | 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.