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) | 23.915 | 17.467 | 11.169 | 90.00 | 100.71 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 22.984 | 17.707 | 10.821 | 90.00 | 99.89 | 90.00 | -2725.761 eV | 1.47% | Download CIF |
| MACE-OFF | C2/c (15) | 23.467 | 16.911 | 11.052 | 90.00 | 99.89 | 90.00 | -362392.787 kJ/mol | 1.09% | Download CIF |
| UMA Best | C2/c (15) | 23.920 | 17.473 | 11.171 | 90.00 | 100.71 | 90.00 | -2739.925 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 22.298 | 17.878 | 10.281 | 90.00 | 98.21 | 90.00 | -2726.741 eV | 3.08% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 23.130 | 16.691 | 10.859 | 90.00 | 99.66 | 90.00 | -362393.228 kJ/mol | 1.85% | Download CIF |
| GAFF+UMA | C2/c (15) | 23.702 | 17.501 | 11.147 | 90.00 | 100.30 | 90.00 | -2739.768 eV | 0.25% | 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.