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) | 22.980 | 3.900 | 21.910 | 90.00 | 100.20 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.970 | 3.709 | 22.573 | 90.00 | 103.45 | 90.00 | -1272.506 eV | 2.35% | Download CIF |
| MACE-OFF | C2/c (15) | 20.599 | 3.632 | 22.387 | 90.00 | 106.31 | 90.00 | -143129.976 kJ/mol | 3.80% | Download CIF |
| UMA Best | C2/c (15) | 22.955 | 3.901 | 21.900 | 90.00 | 100.19 | 90.00 | -1265.819 eV | 0.03% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.986 | 3.716 | 22.524 | 90.00 | 103.52 | 90.00 | -1272.488 eV | 2.28% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 22.540 | 3.774 | 20.959 | 90.00 | 100.74 | 90.00 | -144690.081 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | C2/c (15) | 22.945 | 3.946 | 21.741 | 90.00 | 100.32 | 90.00 | -1265.720 eV | 0.36% | 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.