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) | 29.980 | 8.470 | 20.719 | 90.00 | 128.12 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 29.944 | 8.394 | 20.288 | 90.00 | 126.96 | 90.00 | -2485.545 eV | 0.62% | Download CIF |
| MACE-OFF | C2/c (15) | 30.046 | 8.291 | 21.101 | 90.00 | 127.62 | 90.00 | -467850.163 kJ/mol | 0.74% | Download CIF |
| UMA Best | C2/c (15) | 30.146 | 8.517 | 20.898 | 90.00 | 128.09 | 90.00 | -2456.076 eV | 0.33% | Download CIF |
| GAFF+MACE | C2/c (15) | 30.209 | 8.433 | 20.100 | 90.00 | 127.56 | 90.00 | -2484.925 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 30.384 | 8.350 | 20.725 | 90.00 | 127.98 | 90.00 | -467849.775 kJ/mol | 0.48% | Download CIF |
| GAFF+UMA | C2/c (15) | 30.509 | 8.547 | 20.475 | 90.00 | 127.64 | 90.00 | -2455.849 eV | 0.69% | 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.