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) | 8.139 | 6.020 | 20.395 | 90.00 | 98.97 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 7.988 | 5.893 | 19.164 | 90.00 | 99.97 | 90.00 | -346.084 eV | 1.76% | Download CIF |
| MACE-OFF | C2/c (15) | 8.045 | 6.213 | 19.891 | 90.00 | 97.65 | 90.00 | -98706.218 kJ/mol | 1.26% | Download CIF |
| UMA Best | C2/c (15) | 8.137 | 6.026 | 20.440 | 90.00 | 99.03 | 90.00 | -689.967 eV | 0.06% | Download CIF |
| GAFF+MACE | C2/c (15) | 7.969 | 6.009 | 19.765 | 90.00 | 101.06 | 90.00 | -345.895 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 7.923 | 6.286 | 20.232 | 90.00 | 94.46 | 90.00 | -49353.083 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | C2/c (15) | 8.018 | 6.142 | 20.731 | 90.00 | 97.06 | 90.00 | -344.940 eV | 1.04% | 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.