polymlp-00105 (Be-2024-06-05)

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]	-3.72656	-3.7274
icsd-42679-[Sb(mP4)]	-3.72656	-3.72741
icsd-236858-[O8]	-3.72655	-3.7275
icsd-189460-[MnP]	-3.72655	-3.72742
icsd-652633-[Sm]	-3.70621	-3.70709
icsd-161381-[K(HP)]	-3.69555	-3.69582
icsd-52916-[La]	-3.69555	-3.69582
icsd-182587-[Nickeline-NiAs]	-3.6955	-3.69581
icsd-642937-[Mn(cP20)]	-3.65035	-3.64691
icsd-52914-[ccp-Cu]	-3.64615	-3.64631
icsd-194468-[I2]	-3.64615	-3.64632
icsd-104296-[Hg(LT)]	-3.64615	-3.64709
icsd-653045-[Se(gamma)]	-3.64614	-3.64623
icsd-248500-[O2(mS4)]	-3.64614	-3.64629
icsd-57192-[Cs(tP8)]	-3.64613	-3.64634
icsd-616526-[As]	-3.64613	-3.64623
icsd-189786-[Si(oS16)]	-3.64613	-3.64631
icsd-157920-[IrV]	-3.64613	-3.64633
icsd-168172-[I(Immm)]	-3.64613	-3.64633
icsd-639810-[In]	-3.64612	-3.64632
icsd-76166-[U(beta)-CrFe]	-3.6412	-3.64092
icsd-76041-[U(beta)]	-3.64119	-3.64092
icsd-280872-[Ta(tP30)]	-3.64115	-3.64087
icsd-109012-[Li(cI16)]	-3.6285	-3.62915
icsd-653381-[U]	-3.62689	-3.62719
icsd-31829-[Graphite(3R)]	-3.62688	-3.62703
icsd-656457-[Po(hR1)]	-3.62688	-3.62734
icsd-43216-[Sn(tI2)]	-3.62688	-3.62874
icsd-648333-[Pa]	-3.62688	-3.62873
icsd-76156-[bcc-W]	-3.62688	-3.62874
icsd-52412-[Sc]	-3.62688	-3.62719
icsd-653719-[Bi]	-3.62687	-3.62715
icsd-246446-[Bi(III)]	-3.62687	-3.62871
icsd-97742-[Sb2Te3]	-3.62685	-3.62728
icsd-182760-[C(C2/m)]	-3.62683	-3.62762
icsd-108326-[Cr3Si]	-3.62246	-3.62328
icsd-30606-[Se(beta)]	-3.61414	-3.61754
icsd-52501-[Te(mP4)]	-3.60729	-3.61387
icsd-26482-[N2(cP8)]	-3.59992	-3.59971
icsd-27249-[CO]	-3.59991	-3.5997
icsd-165725-[Co(tP28)]	-3.59771	-3.59928
icsd-43058-[Mn(alpha)-Mn(cI58)]	-3.58457	-3.58462
icsd-653797-[Pu(mS34)]	-3.57737	-3.57842
icsd-105489-[FeB]	-3.56541	-3.56563
icsd-37090-[S6]	-3.55973	-3.55552
icsd-248474-[Pu(oF8)]	-3.54152	-3.54154
icsd-56897-[SmNiSb]	-3.53777	-3.53777
icsd-187431-[CaHg2]	-3.53776	-3.53778
icsd-43251-[S8(Fddd)]	-3.50523	-3.5055
icsd-26463-[S12]	-3.48418	-3.48827
icsd-2091-[Se3S5]	-3.4743	-3.47722
icsd-189436-[B(tP50)]	-3.46375	-3.46357
icsd-43539-[Ga(Cmcm)]	-3.44838	-3.44512
icsd-24892-[N2]	-3.41967	-3.4202
icsd-644520-[N2(epsilon)]	-3.39699	-3.39693
icsd-609832-[P(black)]	-3.39536	-3.3961
icsd-108682-[Pr(hP6)]	-3.29058	-3.29167
icsd-15535-[O2(hR2)]	-3.29011	-3.28945
icsd-109028-[Bi(I4/mcm)]	-3.28479	-3.28635
icsd-182732-[BN(P1)]	-3.22075	-3.22104
icsd-109035-[Ca.15Sn.85]	-3.22068	-3.22074
icsd-162242-[Ca(III)]	-3.22068	-3.22096
icsd-109018-[Cs(HP)]	-3.11842	-3.11979
icsd-162256-[Ga]	-3.10751	-3.10663
icsd-56503-[GaSb]	-3.00366	-3.00296
icsd-236662-[Sn]	-3.00366	-3.00296
icsd-165132-[B28]	-2.99986	-2.99806
icsd-31170-[C(P63mc)]	-2.89907	-2.89935
icsd-193439-[Graphite(2H)]	-2.89904	-2.89935
icsd-62747-[B(hR12)]	-2.88885	-2.88909
icsd-188336-[(Ca8)xCa2]	-2.82737	-2.82617
icsd-28540-[H2]	-2.7895	-2.79166
icsd-109027-[Sr(HP)]	-2.72836	-2.72802
icsd-43211-[Po(alpha)]	-2.72346	-2.72506
icsd-181082-[C(P1)]	-2.72343	-2.72503
icsd-245950-[Ge(cF136)]	-2.38739	-2.38765
icsd-88820-[Si(HP)]	-2.3209	-2.32003
icsd-173517-[Ge(HP)]	-2.32087	-2.31214
icsd-245956-[Ge]	-2.32074	-2.32006
icsd-181908-[Si(I4/mmm)]	-2.14318	-2.14247
icsd-30101-[Wurtzite-ZnS(2H)]	-2.11688	-2.11684
icsd-167204-[Ge(hP8)]	-2.10516	-2.10333
icsd-41979-[Diamond-C(cF8)]	-2.09353	-2.09269
icsd-88815-[Graphite(oS16)]	-2.07188	-2.06764
icsd-185973-[C3N2]	-2.03954	-2.04613

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
15.6399	2.5008	2.5008	2.5008	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
37.5637	4.2159	4.2159	2.1134	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
15.6399	2.5008	2.5008	2.5008	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
71.2242	2.2574	2.2574	16.1398	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
31.6503	2.2547	2.2547	7.1889	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
117.6743	4.9004	4.9004	4.9004	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
10.2795	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
31.5404	3.1595	3.1595	3.1595	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
15.6399	2.5008	2.5008	2.5008	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
15.8372	2.2642	2.2642	3.5672	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
151.7	116.8	116.8	0.0	0.0	0.0
116.8	151.7	116.8	0.0	0.0	0.0
116.8	116.8	151.7	0.0	0.0	0.0
0.0	0.0	0.0	199.6	0.0	0.0
0.0	0.0	0.0	0.0	199.6	0.0
0.0	0.0	0.0	0.0	0.0	199.6

Elastic constants [Sn]

1	2	3	4	5	6
66.2	137.9	4.6	0.0	0.0	0.0
137.9	66.2	4.6	0.0	0.0	0.0
4.6	4.6	339.7	0.0	0.0	0.0
0.0	0.0	0.0	0.6	0.0	0.0
0.0	0.0	0.0	0.0	0.6	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Bi]

1	2	3	4	5	6
335.4	0.0	116.8	0.0	0.0	0.0
0.0	335.5	116.8	0.0	0.0	0.0
116.8	116.8	151.7	0.0	0.0	0.0
0.0	0.0	0.0	200.4	0.0	0.0
0.0	0.0	0.0	0.0	200.4	0.0
0.0	0.0	0.0	0.0	0.0	18.2

Elastic constants [Sm]

1	2	3	4	5	6
332.2	8.8	20.6	19.5	0.0	0.0
8.8	332.1	20.6	0.0	0.0	0.0
20.6	20.6	352.6	0.3	0.0	0.0
19.5	0.0	0.3	161.8	0.0	0.0
0.0	0.0	0.0	0.0	161.9	19.3
0.0	0.0	0.0	0.0	19.3	160.1

Elastic constants [La]

1	2	3	4	5	6
320.1	10.4	5.7	0.0	0.0	0.0
10.4	320.0	5.7	0.0	0.0	0.0
5.7	5.7	339.9	0.0	0.0	0.0
0.0	0.0	0.0	154.4	0.0	0.0
0.0	0.0	0.0	0.0	154.4	0.0
0.0	0.0	0.0	0.0	0.0	154.7

Elastic constants [diamond]

1	2	3	4	5	6
6.4	56.5	56.5	0.0	0.0	0.0
56.5	6.4	56.5	0.0	0.0	0.0
56.5	56.5	6.4	0.0	0.0	0.0
0.0	0.0	0.0	7.2	0.0	0.0
0.0	0.0	0.0	0.0	7.2	0.0
0.0	0.0	0.0	0.0	0.0	7.2

Elastic constants [sc]

1	2	3	4	5	6
20.7	93.8	93.8	0.0	0.0	0.0
93.8	20.7	93.8	0.0	0.0	0.0
93.8	93.8	20.7	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
210.0	68.1	68.1	0.0	0.0	0.0
68.1	210.0	68.1	0.0	0.0	0.0
68.1	68.1	210.0	0.0	0.0	0.0
0.0	0.0	0.0	158.5	0.0	0.0
0.0	0.0	0.0	0.0	158.5	0.0
0.0	0.0	0.0	0.0	0.0	158.5

Elastic constants [bcc]

1	2	3	4	5	6
151.7	116.8	116.8	0.0	0.0	0.0
116.8	151.7	116.8	0.0	0.0	0.0
116.8	116.8	151.7	0.0	0.0	0.0
0.0	0.0	0.0	199.6	0.0	0.0
0.0	0.0	0.0	0.0	199.6	0.0
0.0	0.0	0.0	0.0	0.0	199.6

Elastic constants [hcp]

1	2	3	4	5	6
331.9	0.0	27.5	0.0	0.0	0.0
0.0	331.6	27.5	0.0	0.0	0.0
27.5	27.5	360.8	0.0	0.0	0.0
0.0	0.0	0.0	169.4	0.0	0.0
0.0	0.0	0.0	0.0	169.3	0.0
0.0	0.0	0.0	0.0	0.0	173.3