polymlp-00284-hybrid-0002 (Be-2024-06-06-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-652876-[hcp-Mg]	-3.72717	-3.7274
icsd-42679-[Sb(mP4)]	-3.72717	-3.72741
icsd-236858-[O8]	-3.72716	-3.7275
icsd-189460-[MnP]	-3.72716	-3.72742
icsd-652633-[Sm]	-3.70627	-3.70709
icsd-161381-[K(HP)]	-3.69584	-3.69582
icsd-52916-[La]	-3.69583	-3.69582
icsd-182587-[Nickeline-NiAs]	-3.69579	-3.69581
icsd-642937-[Mn(cP20)]	-3.64712	-3.64691
icsd-194468-[I2]	-3.64608	-3.64632
icsd-52914-[ccp-Cu]	-3.64608	-3.64631
icsd-104296-[Hg(LT)]	-3.64608	-3.64709
icsd-653045-[Se(gamma)]	-3.64607	-3.64623
icsd-248500-[O2(mS4)]	-3.64606	-3.64629
icsd-616526-[As]	-3.64606	-3.64623
icsd-57192-[Cs(tP8)]	-3.64606	-3.64634
icsd-157920-[IrV]	-3.64606	-3.64633
icsd-189786-[Si(oS16)]	-3.64606	-3.64631
icsd-168172-[I(Immm)]	-3.64605	-3.64633
icsd-639810-[In]	-3.64605	-3.64632
icsd-76166-[U(beta)-CrFe]	-3.64067	-3.64092
icsd-76041-[U(beta)]	-3.64066	-3.64092
icsd-280872-[Ta(tP30)]	-3.64062	-3.64087
icsd-109012-[Li(cI16)]	-3.62847	-3.62915
icsd-653381-[U]	-3.62683	-3.62719
icsd-656457-[Po(hR1)]	-3.62683	-3.62734
icsd-31829-[Graphite(3R)]	-3.62683	-3.62703
icsd-76156-[bcc-W]	-3.62683	-3.62874
icsd-43216-[Sn(tI2)]	-3.62683	-3.62874
icsd-648333-[Pa]	-3.62682	-3.62873
icsd-52412-[Sc]	-3.62682	-3.62719
icsd-246446-[Bi(III)]	-3.62681	-3.62871
icsd-653719-[Bi]	-3.62681	-3.62715
icsd-182760-[C(C2/m)]	-3.6268	-3.62762
icsd-97742-[Sb2Te3]	-3.62677	-3.62728
icsd-108326-[Cr3Si]	-3.62237	-3.62328
icsd-30606-[Se(beta)]	-3.61654	-3.61754
icsd-52501-[Te(mP4)]	-3.61084	-3.61387
icsd-26482-[N2(cP8)]	-3.59973	-3.59971
icsd-27249-[CO]	-3.59973	-3.5997
icsd-165725-[Co(tP28)]	-3.59906	-3.59928
icsd-43058-[Mn(alpha)-Mn(cI58)]	-3.58438	-3.58462
icsd-653797-[Pu(mS34)]	-3.57802	-3.57842
icsd-105489-[FeB]	-3.56536	-3.56563
icsd-37090-[S6]	-3.55752	-3.55552
icsd-248474-[Pu(oF8)]	-3.54117	-3.54154
icsd-56897-[SmNiSb]	-3.53779	-3.53777
icsd-187431-[CaHg2]	-3.53778	-3.53778
icsd-43251-[S8(Fddd)]	-3.50551	-3.5055
icsd-26463-[S12]	-3.4863	-3.48827
icsd-2091-[Se3S5]	-3.47632	-3.47722
icsd-189436-[B(tP50)]	-3.46368	-3.46357
icsd-43539-[Ga(Cmcm)]	-3.44659	-3.44512
icsd-24892-[N2]	-3.41995	-3.4202
icsd-644520-[N2(epsilon)]	-3.3969	-3.39693
icsd-609832-[P(black)]	-3.3959	-3.3961
icsd-108682-[Pr(hP6)]	-3.29062	-3.29167
icsd-15535-[O2(hR2)]	-3.29016	-3.28945
icsd-109028-[Bi(I4/mcm)]	-3.28522	-3.28635
icsd-182732-[BN(P1)]	-3.22086	-3.22104
icsd-109035-[Ca.15Sn.85]	-3.22079	-3.22074
icsd-162242-[Ca(III)]	-3.22079	-3.22096
icsd-109018-[Cs(HP)]	-3.11862	-3.11979
icsd-162256-[Ga]	-3.10704	-3.10663
icsd-56503-[GaSb]	-3.0033	-3.00296
icsd-236662-[Sn]	-3.0033	-3.00296
icsd-165132-[B28]	-2.99796	-2.99806
icsd-31170-[C(P63mc)]	-2.89904	-2.89935
icsd-193439-[Graphite(2H)]	-2.89901	-2.89935
icsd-62747-[B(hR12)]	-2.88878	-2.88909
icsd-188336-[(Ca8)xCa2]	-2.82738	-2.82617
icsd-28540-[H2]	-2.79146	-2.79166
icsd-109027-[Sr(HP)]	-2.72804	-2.72802
icsd-43211-[Po(alpha)]	-2.72354	-2.72506
icsd-181082-[C(P1)]	-2.72351	-2.72503
icsd-245950-[Ge(cF136)]	-2.38751	-2.38765
icsd-88820-[Si(HP)]	-2.31997	-2.32003
icsd-245956-[Ge]	-2.31982	-2.32006
icsd-173517-[Ge(HP)]	-2.31623	-2.31214
icsd-181908-[Si(I4/mmm)]	-2.14308	-2.14247
icsd-30101-[Wurtzite-ZnS(2H)]	-2.11706	-2.11684
icsd-167204-[Ge(hP8)]	-2.10359	-2.10333
icsd-41979-[Diamond-C(cF8)]	-2.09349	-2.09269
icsd-88815-[Graphite(oS16)]	-2.07098	-2.06764
icsd-185973-[C3N2]	-2.04485	-2.04613

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
15.6434	2.501	2.501	2.501	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
37.5894	4.2172	4.2172	2.1136	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
15.6434	2.501	2.501	2.501	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
71.2076	2.2569	2.2569	16.1423	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
31.6529	2.2548	2.2548	7.1887	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
117.5726	4.8989	4.8989	4.8989	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
10.2792	2.1743	2.1743	2.1743	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
31.5427	3.1596	3.1596	3.1596	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
15.6434	2.501	2.501	2.501	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
15.8407	2.2641	2.2641	3.5681	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
163.5	106.9	106.9	0.0	0.0	0.0
106.9	163.5	106.9	0.0	0.0	0.0
106.9	106.9	163.5	0.0	0.0	0.0
0.0	0.0	0.0	199.5	0.0	0.0
0.0	0.0	0.0	0.0	199.5	0.0
0.0	0.0	0.0	0.0	0.0	199.5

Elastic constants [Sn]

1	2	3	4	5	6
71.8	146.9	2.2	0.0	0.0	0.0
146.9	71.8	2.2	0.0	0.0	0.0
2.2	2.2	359.6	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 [Bi]

1	2	3	4	5	6
339.3	0.0	106.9	0.0	0.0	0.0
0.0	339.3	106.9	0.0	0.0	0.0
106.9	106.9	163.5	0.0	0.0	0.0
0.0	0.0	0.0	203.3	0.0	0.0
0.0	0.0	0.0	0.0	203.3	0.0
0.0	0.0	0.0	0.0	0.0	23.7

Elastic constants [Sm]

1	2	3	4	5	6
329.4	15.0	5.5	23.3	0.0	0.0
15.0	329.4	5.5	0.0	0.0	0.0
5.5	5.5	405.4	0.0	0.0	0.0
23.3	0.0	0.0	157.9	0.0	0.0
0.0	0.0	0.0	0.0	158.2	23.2
0.0	0.0	0.0	0.0	23.2	159.3

Elastic constants [La]

1	2	3	4	5	6
328.8	11.0	0.0	0.0	0.0	0.0
11.0	328.8	0.0	0.0	0.0	0.0
0.0	0.0	352.7	0.0	0.0	0.0
0.0	0.0	0.0	159.3	0.0	0.0
0.0	0.0	0.0	0.0	159.2	0.0
0.0	0.0	0.0	0.0	0.0	161.0

Elastic constants [diamond]

1	2	3	4	5	6
8.2	61.1	61.1	0.0	0.0	0.0
61.1	8.2	61.1	0.0	0.0	0.0
61.1	61.1	8.2	0.0	0.0	0.0
0.0	0.0	0.0	10.0	0.0	0.0
0.0	0.0	0.0	0.0	10.0	0.0
0.0	0.0	0.0	0.0	0.0	10.0

Elastic constants [sc]

1	2	3	4	5	6
23.4	94.3	94.3	0.0	0.0	0.0
94.3	23.4	94.3	0.0	0.0	0.0
94.3	94.3	23.4	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 [fcc]

1	2	3	4	5	6
213.9	65.5	65.5	0.0	0.0	0.0
65.5	213.9	65.5	0.0	0.0	0.0
65.5	65.5	213.9	0.0	0.0	0.0
0.0	0.0	0.0	149.0	0.0	0.0
0.0	0.0	0.0	0.0	149.0	0.0
0.0	0.0	0.0	0.0	0.0	149.0

Elastic constants [bcc]

1	2	3	4	5	6
163.5	106.9	106.9	0.0	0.0	0.0
106.9	163.5	106.9	0.0	0.0	0.0
106.9	106.9	163.5	0.0	0.0	0.0
0.0	0.0	0.0	199.5	0.0	0.0
0.0	0.0	0.0	0.0	199.5	0.0
0.0	0.0	0.0	0.0	0.0	199.5

Elastic constants [hcp]

1	2	3	4	5	6
333.9	19.8	15.2	0.0	0.0	0.0
19.8	333.9	15.2	0.0	0.0	0.0
15.2	15.2	382.0	0.0	0.0	0.0
0.0	0.0	0.0	172.2	0.0	0.0
0.0	0.0	0.0	0.0	172.2	0.0
0.0	0.0	0.0	0.0	0.0	160.7