polymlp-00189-hybrid-0008 (Si-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 structure energy

Prototype	MLP (eV/atom)	DFT (eV/atom)
icsd-41979-[Diamond-C(cF8)]	-4.55022	-4.55028
icsd-31829-[Graphite(3R)]	-4.55022	-4.55027
icsd-167204-[Ge(hP8)]	-4.54438	-4.54678
icsd-30101-[Wurtzite-ZnS(2H)]	-4.5392	-4.53916
icsd-24892-[N2]	-4.5392	-4.53915
icsd-245950-[Ge(cF136)]	-4.49753	-4.49753
icsd-189786-[Si(oS16)]	-4.44917	-4.44905
icsd-181908-[Si(I4/mmm)]	-4.44916	-4.44895
icsd-88820-[Si(HP)]	-4.39494	-4.39145
icsd-245956-[Ge]	-4.3871	-4.38935
icsd-173517-[Ge(HP)]	-4.37184	-4.38372
icsd-28540-[H2]	-4.26194	-4.26185
icsd-248474-[Pu(oF8)]	-4.25663	-4.25655
icsd-653719-[Bi]	-4.25645	-4.25625
icsd-56503-[GaSb]	-4.25632	-4.25589
icsd-236662-[Sn]	-4.25626	-4.25594
icsd-109035-[Ca.15Sn.85]	-4.23883	-4.23787
icsd-162256-[Ga]	-4.23853	-4.23818
icsd-653381-[U]	-4.23852	-4.23883
icsd-182732-[BN(P1)]	-4.21603	-4.21563
icsd-57192-[Cs(tP8)]	-4.20836	-4.20716
icsd-52412-[Sc]	-4.20024	-4.20031
icsd-27249-[CO]	-4.19953	-4.20071
icsd-42679-[Sb(mP4)]	-4.1994	-4.19948
icsd-26482-[N2(cP8)]	-4.19734	-4.19756
icsd-181082-[C(P1)]	-4.197	-4.1971
icsd-43211-[Po(alpha)]	-4.19699	-4.19711
icsd-97742-[Sb2Te3]	-4.19697	-4.196
icsd-109027-[Sr(HP)]	-4.19695	-4.19709
icsd-616526-[As]	-4.19693	-4.19713
icsd-653045-[Se(gamma)]	-4.19692	-4.19713
icsd-162242-[Ca(III)]	-4.19691	-4.19741
icsd-31692-[Pu(mP16)]	-4.19571	-4.20304
icsd-43251-[S8(Fddd)]	-4.18231	-4.18278
icsd-182587-[Nickeline-NiAs]	-4.18097	-4.18045
icsd-189460-[MnP]	-4.18061	-4.18005
icsd-165132-[B28]	-4.17625	-4.17654
icsd-30606-[Se(beta)]	-4.17184	-4.17246
icsd-52501-[Te(mP4)]	-4.16695	-4.16498
icsd-31170-[C(P63mc)]	-4.1669	-4.16742
icsd-2091-[Se3S5]	-4.16389	-4.16527
icsd-193439-[Graphite(2H)]	-4.15614	-4.1567
icsd-26463-[S12]	-4.15403	-4.15516
icsd-109018-[Cs(HP)]	-4.15241	-4.15864
icsd-43058-[Mn(alpha)-Mn(cI58)]	-4.14968	-4.15023
icsd-280872-[Ta(tP30)]	-4.14766	-4.14777
icsd-76041-[U(beta)]	-4.14741	-4.14792
icsd-43539-[Ga(Cmcm)]	-4.13124	-4.13235
icsd-653797-[Pu(mS34)]	-4.13064	-4.13058
icsd-62747-[B(hR12)]	-4.10245	-4.10223
icsd-236858-[O8]	-4.09287	-4.09428
icsd-189436-[B(tP50)]	-4.08752	-4.08847
icsd-188336-[(Ca8)xCa2]	-4.07157	-4.07134
icsd-609832-[P(black)]	-4.07156	-4.07132
icsd-248500-[O2(mS4)]	-4.07089	-4.07029
icsd-15535-[O2(hR2)]	-4.07083	-4.07185
icsd-648333-[Pa]	-4.06104	-4.06322
icsd-43216-[Sn(tI2)]	-4.06103	-4.06322
icsd-246446-[Bi(III)]	-4.06103	-4.06322
icsd-109028-[Bi(I4/mcm)]	-4.05301	-4.05367
icsd-37090-[S6]	-4.05009	-4.05188
icsd-187431-[CaHg2]	-4.04517	-4.04616
icsd-56897-[SmNiSb]	-4.0449	-4.04632
icsd-652876-[hcp-Mg]	-4.03606	-4.03902
icsd-642937-[Mn(cP20)]	-4.02534	-4.0261
icsd-194468-[I2]	-4.02363	-4.02484
icsd-109012-[Li(cI16)]	-4.02356	-4.03006
icsd-76156-[bcc-W]	-4.02336	-4.02131
icsd-168172-[I(Immm)]	-4.02327	-4.02218
icsd-639810-[In]	-4.02324	-4.02224
icsd-652633-[Sm]	-4.02109	-4.01996
icsd-161381-[K(HP)]	-4.01868	-4.02036
icsd-52916-[La]	-4.01865	-4.02042
icsd-656457-[Po(hR1)]	-4.01476	-4.01536
icsd-157920-[IrV]	-4.0107	-4.01296
icsd-108682-[Pr(hP6)]	-4.01015	-4.01603
icsd-52914-[ccp-Cu]	-4.00989	-4.00802
icsd-76166-[U(beta)-CrFe]	-4.00637	-4.00642
icsd-104296-[Hg(LT)]	-4.00137	-4.00771
icsd-105489-[FeB]	-3.98865	-3.99289
icsd-165725-[Co(tP28)]	-3.98245	-3.98275
icsd-88815-[Graphite(oS16)]	-3.95635	-3.96221
icsd-182760-[C(C2/m)]	-3.95535	-3.95799
icsd-108326-[Cr3Si]	-3.95084	-3.95185
icsd-185973-[C3N2]	-3.94747	-3.9489
icsd-644520-[N2(epsilon)]	-3.94489	-3.94558

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
57.7323	3.8649	3.8649	3.8649	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.2577	3.0814	3.0814	3.0814	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
16.1977	2.5302	2.5302	2.5302	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
163.3353	5.4663	5.4663	5.4663	90.0	90.0	90.0

Lattice constants [Ga] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
15.066	2.6507	2.6507	2.476	90.0	90.0	120.0

Lattice constants [In] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.7996	2.5389	2.5389	4.6229	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
61.2903	4.8046	4.8046	2.6551	90.0	90.0	90.0

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.9121	3.3109	3.3109	2.6375	90.0	90.0	90.0

Lattice constants [Si(I4mmm)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
172.5709	6.6869	6.6869	3.8593	90.0	90.0	90.0

Elastic constants

Elastic constants [fcc]

1	2	3	4	5	6
72.2	91.0	91.0	0.0	0.0	0.0
91.0	72.2	91.0	0.0	0.0	0.0
91.0	91.0	72.2	0.0	0.0	0.0
0.0	0.0	0.0	14.9	0.0	0.0
0.0	0.0	0.0	0.0	14.9	0.0
0.0	0.0	0.0	0.0	0.0	14.9

Elastic constants [bcc]

1	2	3	4	5	6
58.4	107.6	107.6	0.0	0.0	0.0
107.6	58.4	107.6	0.0	0.0	0.0
107.6	107.6	58.4	0.0	0.0	0.0
0.0	0.0	0.0	16.8	0.0	0.0
0.0	0.0	0.0	0.0	16.8	0.0
0.0	0.0	0.0	0.0	0.0	16.8

Elastic constants [sc]

1	2	3	4	5	6
202.4	44.7	44.7	0.0	0.0	0.0
44.7	202.4	44.7	0.0	0.0	0.0
44.7	44.7	202.4	0.0	0.0	0.0
0.0	0.0	0.0	12.3	0.0	0.0
0.0	0.0	0.0	0.0	12.3	0.0
0.0	0.0	0.0	0.0	0.0	12.3

Elastic constants [diamond]

1	2	3	4	5	6
169.1	59.7	59.7	0.0	0.0	0.0
59.7	169.1	59.7	0.0	0.0	0.0
59.7	59.7	169.1	0.0	0.0	0.0
0.0	0.0	0.0	96.3	0.0	0.0
0.0	0.0	0.0	0.0	96.3	0.0
0.0	0.0	0.0	0.0	0.0	96.3

Elastic constants [Ga]

1	2	3	4	5	6
277.9	25.6	25.6	0.0	0.0	0.0
25.6	155.8	92.4	0.0	0.0	0.0
25.6	92.4	156.6	0.0	0.0	0.0
0.0	0.0	0.0	36.5	0.0	0.0
0.0	0.0	0.0	0.0	73.5	0.0
0.0	0.0	0.0	0.0	0.0	73.7

Elastic constants [In]

1	2	3	4	5	6
223.9	47.9	65.7	0.0	0.0	0.0
47.9	223.9	65.7	0.0	0.0	0.0
65.7	65.7	75.4	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

Elastic constants [Sn]

1	2	3	4	5	6
255.9	30.9	78.1	0.0	0.0	0.0
30.9	255.9	78.1	0.0	0.0	0.0
78.1	78.1	166.0	0.0	0.0	0.0
0.0	0.0	0.0	63.7	0.0	0.0
0.0	0.0	0.0	0.0	63.7	0.0
0.0	0.0	0.0	0.0	0.0	79.8

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
130.7	60.3	75.7	0.0	0.0	0.0
60.3	130.7	75.7	0.0	0.0	0.0
75.7	75.7	153.4	0.0	0.0	0.0
0.0	0.0	0.0	7.3	0.0	0.0
0.0	0.0	0.0	0.0	7.3	0.0
0.0	0.0	0.0	0.0	0.0	50.9

Elastic constants [Si(I4mmm)]

1	2	3	4	5	6
213.9	30.4	35.6	0.0	0.0	0.0
30.4	213.9	35.6	0.0	0.0	0.0
35.6	35.6	194.9	0.0	0.0	0.0
0.0	0.0	0.0	70.4	0.0	0.0
0.0	0.0	0.0	0.0	70.4	0.0
0.0	0.0	0.0	0.0	0.0	41.5