polymlp-00166-hybrid-0010 (P-2024-06-10-hybrid)¶
Energy distribution
Prototype structure energy
Equation of state
Equation of state for each structure
Phonon density of states
Prototype structure energy
Prototype |
MLP (eV/atom) |
DFT (eV/atom) |
---|---|---|
icsd-609832-[P(black)] |
-3.48315 |
-3.48297 |
icsd-105489-[FeB] |
-3.48156 |
-3.4853 |
icsd-248500-[O2(mS4)] |
-3.47632 |
-3.47297 |
icsd-24892-[N2] |
-3.47298 |
-3.47222 |
icsd-652876-3-[hcp-Mg] |
-3.47262 |
-3.47271 |
icsd-15535-[O2(hR2)] |
-3.47215 |
-3.47234 |
icsd-108682-[Pr(hP6)] |
-3.47211 |
-3.47595 |
icsd-652876-2-[hcp-Mg] |
-3.46397 |
-3.46403 |
icsd-27249-[CO] |
-3.44849 |
-3.44797 |
icsd-644520-[N2(epsilon)] |
-3.4309 |
-3.43313 |
icsd-37090-[S6] |
-3.42594 |
-3.4501 |
icsd-31692-[Pu(mP16)] |
-3.41926 |
-3.42345 |
icsd-182732-[BN(P1)] |
-3.39727 |
-3.39338 |
icsd-193439-[Graphite(2H)] |
-3.39727 |
-3.39329 |
icsd-189460-[MnP] |
-3.38875 |
-3.38961 |
icsd-30606-[Se(beta)] |
-3.38674 |
-3.38946 |
icsd-43211-[Po(alpha)] |
-3.38291 |
-3.37912 |
icsd-616526-[As] |
-3.38291 |
-3.38082 |
icsd-181082-[C(P1)] |
-3.3829 |
-3.3791 |
icsd-109028-[Bi(I4/mcm)] |
-3.3829 |
-3.37911 |
icsd-653719-[Bi] |
-3.3829 |
-3.37914 |
icsd-97742-[Sb2Te3] |
-3.3829 |
-3.38123 |
icsd-26482-[N2(cP8)] |
-3.38288 |
-3.3792 |
icsd-109027-[Sr(HP)] |
-3.38288 |
-3.37919 |
icsd-653045-[Se(gamma)] |
-3.38288 |
-3.38087 |
icsd-57192-[Cs(tP8)] |
-3.38287 |
-3.3791 |
icsd-88815-[Graphite(oS16)] |
-3.38286 |
-3.37913 |
icsd-104296-[Hg(LT)] |
-3.38283 |
-3.38565 |
icsd-162242-[Ca(III)] |
-3.38277 |
-3.38457 |
icsd-52501-[Te(mP4)] |
-3.38277 |
-3.38457 |
icsd-42679-[Sb(mP4)] |
-3.37272 |
-3.37389 |
icsd-42679-2-[Sb(mP4)-2] |
-3.34359 |
-3.35204 |
icsd-43539-[Ga(Cmcm)] |
-3.297 |
-3.29705 |
icsd-236858-[O8] |
-3.27925 |
-3.28528 |
icsd-280872-[Ta(tP30)] |
-3.27923 |
-3.27831 |
icsd-28540-[H2] |
-3.27759 |
-3.28018 |
icsd-43251-[S8(Fddd)] |
-3.26912 |
-3.26659 |
icsd-62747-[B(hR12)] |
-3.25924 |
-3.2592 |
icsd-2091-[Se3S5] |
-3.25797 |
-3.26773 |
icsd-31170-[C(P63mc)] |
-3.2511 |
-3.24882 |
icsd-182760-[C(C2/m)] |
-3.2509 |
-3.25136 |
icsd-26463-[S12] |
-3.23761 |
-3.26675 |
icsd-653797-[Pu(mS34)] |
-3.21103 |
-3.21075 |
icsd-52412-[Sc] |
-3.20891 |
-3.20796 |
icsd-165132-[B28] |
-3.20383 |
-3.2062 |
icsd-76041-[U(beta)] |
-3.20201 |
-3.20373 |
icsd-188336-[(Ca8)xCa2] |
-3.19809 |
-3.19823 |
icsd-31829-[Graphite(3R)] |
-3.18611 |
-3.18681 |
icsd-182587-[Nickeline-NiAs] |
-3.1759 |
-3.17644 |
icsd-52916-[La] |
-3.1759 |
-3.17642 |
icsd-652633-[Sm] |
-3.17228 |
-3.17122 |
icsd-173517-[Ge(HP)] |
-3.17056 |
-3.13987 |
icsd-189436-[B(tP50)] |
-3.16249 |
-3.17027 |
icsd-43058-[Mn(alpha)-Mn(cI58)] |
-3.14401 |
-3.14194 |
icsd-165725-[Co(tP28)] |
-3.10993 |
-3.10941 |
icsd-652876-[hcp-Mg] |
-3.08543 |
-3.08611 |
icsd-194468-[I2] |
-3.08419 |
-3.08708 |
icsd-248474-[Pu(oF8)] |
-3.08307 |
-3.0836 |
icsd-56503-[GaSb] |
-3.08225 |
-3.08345 |
icsd-236662-[Sn] |
-3.0822 |
-3.08345 |
icsd-162256-[Ga] |
-3.08158 |
-3.08352 |
icsd-109018-[Cs(HP)] |
-3.06633 |
-3.07123 |
icsd-88820-[Si(HP)] |
-3.0595 |
-3.05944 |
icsd-653381-[U] |
-3.03999 |
-3.0413 |
icsd-109035-[Ca.15Sn.85] |
-3.03433 |
-3.03684 |
icsd-245956-[Ge] |
-3.01139 |
-3.01052 |
icsd-185973-[C3N2] |
-3.00047 |
-2.99883 |
icsd-76166-[U(beta)-CrFe] |
-2.99728 |
-2.99612 |
icsd-56897-[SmNiSb] |
-2.99529 |
-2.99518 |
icsd-30101-[Wurtzite-ZnS(2H)] |
-2.98707 |
-2.98656 |
icsd-642937-[Mn(cP20)] |
-2.98021 |
-2.98037 |
icsd-168172-[I(Immm)] |
-2.97348 |
-2.97797 |
icsd-639810-[In] |
-2.97103 |
-2.96917 |
icsd-167204-[Ge(hP8)] |
-2.94087 |
-2.93905 |
icsd-181908-[Si(I4/mmm)] |
-2.93443 |
-2.93344 |
icsd-41979-[Diamond-C(cF8)] |
-2.93274 |
-2.93363 |
icsd-189786-[Si(oS16)] |
-2.93244 |
-2.93272 |
icsd-245950-[Ge(cF136)] |
-2.91404 |
-2.91354 |
icsd-157920-[IrV] |
-2.86494 |
-2.86248 |
icsd-187431-[CaHg2] |
-2.79236 |
-2.79045 |
icsd-161381-[K(HP)] |
-2.7912 |
-2.79542 |
icsd-656457-[Po(hR1)] |
-2.79108 |
-2.79543 |
icsd-76156-[bcc-W] |
-2.79108 |
-2.78984 |
icsd-43216-[Sn(tI2)] |
-2.79104 |
-2.78992 |
icsd-246446-[Bi(III)] |
-2.79103 |
-2.78993 |
icsd-648333-[Pa] |
-2.79103 |
-2.78992 |
icsd-109012-[Li(cI16)] |
-2.71776 |
-2.72161 |
icsd-52914-[ccp-Cu] |
-2.62578 |
-2.6242 |
icsd-108326-[Cr3Si] |
-2.60221 |
-2.6072 |
Lattice constants
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
14.558 |
2.4417 |
2.4417 |
2.4417 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
164.1791 |
5.4757 |
5.4757 |
5.4757 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
165.9654 |
3.3048 |
11.0807 |
4.5322 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
14.558 |
2.4417 |
2.4417 |
2.4417 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
78.5642 |
4.1942 |
3.4325 |
5.5666 |
90.0 |
101.373 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
14.558 |
2.4417 |
2.4417 |
2.4417 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
14.558 |
2.4417 |
2.4417 |
2.4417 |
90.0 |
90.0 |
90.0 |
Elastic constants
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
290.5 |
15.3 |
15.3 |
0.0 |
0.0 |
0.0 |
15.3 |
290.5 |
15.3 |
0.0 |
0.0 |
0.0 |
15.3 |
15.3 |
290.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
68.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
68.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
68.6 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
0.0 |
72.1 |
72.1 |
0.0 |
0.0 |
0.0 |
72.1 |
0.0 |
72.1 |
0.0 |
0.0 |
0.0 |
72.1 |
72.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
206.8 |
18.8 |
73.0 |
0.0 |
0.0 |
0.0 |
18.8 |
167.0 |
35.3 |
0.0 |
0.0 |
0.0 |
73.0 |
35.3 |
170.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
47.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
113.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
41.9 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
220.3 |
38.7 |
62.1 |
31.8 |
0.0 |
0.0 |
38.7 |
220.3 |
62.1 |
0.0 |
0.0 |
0.0 |
62.1 |
62.1 |
197.0 |
0.0 |
0.0 |
0.0 |
31.8 |
0.0 |
0.0 |
115.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
114.4 |
32.0 |
0.0 |
0.0 |
0.0 |
0.0 |
32.0 |
93.1 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
120.6 |
71.6 |
37.4 |
0.0 |
8.9 |
0.0 |
71.6 |
193.9 |
20.0 |
0.0 |
17.2 |
0.0 |
37.4 |
20.0 |
193.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
73.2 |
0.0 |
37.5 |
8.9 |
17.2 |
0.0 |
0.0 |
80.6 |
0.0 |
0.0 |
0.0 |
0.0 |
37.5 |
0.0 |
104.9 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
220.3 |
38.7 |
62.1 |
31.8 |
0.0 |
0.0 |
38.7 |
220.3 |
62.1 |
0.0 |
0.0 |
0.0 |
62.1 |
62.1 |
197.0 |
0.0 |
0.0 |
0.0 |
31.8 |
0.0 |
0.0 |
115.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
114.4 |
32.0 |
0.0 |
0.0 |
0.0 |
0.0 |
32.0 |
93.1 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
290.5 |
15.3 |
15.3 |
0.0 |
0.0 |
0.0 |
15.3 |
290.5 |
15.3 |
0.0 |
0.0 |
0.0 |
15.3 |
15.3 |
290.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
68.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
68.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
68.6 |