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 | P1 (1) | 7.192 | 12.283 | 13.643 | 92.92 | 94.51 | 95.60 | - | - | Download CIF |
| MACE | P1 (1) | 7.217 | 12.091 | 13.525 | 92.89 | 94.10 | 95.35 | -760.809 eV | 0.52% | Download CIF |
| MACE-OFF | P1 (1) | 6.968 | 12.239 | 13.369 | 92.83 | 95.12 | 96.14 | -90042.147 kJ/mol | 1.03% | Download CIF |
| UMA Best | P1 (1) | 7.191 | 12.294 | 13.647 | 92.91 | 94.50 | 95.62 | -757.528 eV | 0.03% | Download CIF |
| GAFF+MACE | P1 (1) | 7.358 | 12.058 | 13.130 | 92.62 | 91.79 | 96.25 | -760.900 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 6.993 | 12.238 | 13.321 | 93.00 | 95.87 | 96.43 | -90042.144 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P1 (1) | 7.078 | 12.372 | 13.523 | 93.18 | 95.88 | 96.32 | -757.493 eV | 0.75% | 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.