polymlp-00064 (Au-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-52914-[ccp-Cu]	-3.04165	-3.04127
icsd-57192-[Cs(tP8)]	-3.04161	-3.04089
icsd-248500-[O2(mS4)]	-3.04143	-3.04126
icsd-168172-[I(Immm)]	-3.0414	-3.04156
icsd-52501-[Te(mP4)]	-3.04139	-3.04071
icsd-104296-[Hg(LT)]	-3.04139	-3.03514
icsd-639810-[In]	-3.04137	-3.04157
icsd-108682-[Pr(hP6)]	-3.04128	-3.03503
icsd-161381-[K(HP)]	-3.03885	-3.03867
icsd-52916-[La]	-3.0388	-3.03862
icsd-652633-[Sm]	-3.03785	-3.03621
icsd-652876-[hcp-Mg]	-3.03548	-3.03644
icsd-31692-[Pu(mP16)]	-3.03543	-3.03463
icsd-653381-[U]	-3.03541	-3.03632
icsd-157920-[IrV]	-3.02963	-3.02974
icsd-43216-[Sn(tI2)]	-3.02887	-3.02884
icsd-648333-[Pa]	-3.02886	-3.02885
icsd-246446-[Bi(III)]	-3.02881	-3.02889
icsd-194468-[I2]	-3.02875	-3.02749
icsd-52412-[Sc]	-3.02865	-3.02989
icsd-76156-[bcc-W]	-3.0215	-3.0214
icsd-656457-[Po(hR1)]	-3.02141	-3.02059
icsd-644520-[N2(epsilon)]	-3.02128	-3.02154
icsd-109012-[Li(cI16)]	-3.02121	-3.01528
icsd-189786-[Si(oS16)]	-3.01809	-3.01358
icsd-30606-[Se(beta)]	-3.01779	-3.01417
icsd-248474-[Pu(oF8)]	-3.01357	-3.01356
icsd-182760-[C(C2/m)]	-3.01185	-3.01194
icsd-24892-[N2]	-2.99271	-2.99182
icsd-31829-[Graphite(3R)]	-2.9927	-2.99208
icsd-609832-[P(black)]	-2.98879	-2.98879
icsd-188336-[(Ca8)xCa2]	-2.98877	-2.98877
icsd-245956-[Ge]	-2.98497	-2.99079
icsd-189460-[MnP]	-2.98346	-2.9842
icsd-173517-[Ge(HP)]	-2.98223	-2.9844
icsd-76041-[U(beta)]	-2.98153	-2.97664
icsd-56897-[SmNiSb]	-2.97992	-2.97997
icsd-187431-[CaHg2]	-2.97991	-2.97999
icsd-642937-[Mn(cP20)]	-2.97892	-2.97829
icsd-43058-[Mn(alpha)-Mn(cI58)]	-2.97325	-2.97234
icsd-162242-[Ca(III)]	-2.96799	-2.96846
icsd-109035-[Ca.15Sn.85]	-2.96799	-2.96787
icsd-26482-[N2(cP8)]	-2.9632	-2.96466
icsd-27249-[CO]	-2.9632	-2.96465
icsd-280872-[Ta(tP30)]	-2.96088	-2.96113
icsd-76166-[U(beta)-CrFe]	-2.96067	-2.96099
icsd-2091-[Se3S5]	-2.95635	-2.95844
icsd-653797-[Pu(mS34)]	-2.9458	-2.94625
icsd-165725-[Co(tP28)]	-2.93781	-2.93767
icsd-43539-[Ga(Cmcm)]	-2.93049	-2.92869
icsd-62747-[B(hR12)]	-2.92586	-2.92624
icsd-109018-[Cs(HP)]	-2.92351	-2.92438
icsd-108326-[Cr3Si]	-2.92019	-2.91305
icsd-165132-[B28]	-2.91926	-2.92052
icsd-42679-[Sb(mP4)]	-2.91233	-2.90889
icsd-26463-[S12]	-2.90498	-2.90603
icsd-162256-[Ga]	-2.90142	-2.90095
icsd-189436-[B(tP50)]	-2.89468	-2.89524
icsd-56503-[GaSb]	-2.89081	-2.88969
icsd-236662-[Sn]	-2.89075	-2.88965
icsd-109028-[Bi(I4/mcm)]	-2.86173	-2.85765
icsd-31170-[C(P63mc)]	-2.85025	-2.84958
icsd-182587-[Nickeline-NiAs]	-2.85024	-2.8497
icsd-15535-[O2(hR2)]	-2.84355	-2.84231
icsd-616526-[As]	-2.84352	-2.84232
icsd-97742-[Sb2Te3]	-2.84352	-2.8437
icsd-653045-[Se(gamma)]	-2.8435	-2.84379
icsd-182732-[BN(P1)]	-2.8435	-2.84291
icsd-109027-[Sr(HP)]	-2.8435	-2.84291
icsd-43211-[Po(alpha)]	-2.8435	-2.84294
icsd-181082-[C(P1)]	-2.8435	-2.84294
icsd-37090-[S6]	-2.82206	-2.82532
icsd-88815-[Graphite(oS16)]	-2.77106	-2.76988
icsd-185973-[C3N2]	-2.72966	-2.73016
icsd-28540-[H2]	-2.61064	-2.61038
icsd-193439-[Graphite(2H)]	-2.49651	-2.49604
icsd-88820-[Si(HP)]	-2.40067	-2.39803
icsd-30101-[Wurtzite-ZnS(2H)]	-2.33909	-2.33911
icsd-167204-[Ge(hP8)]	-2.33721	-2.33468
icsd-181908-[Si(I4/mmm)]	-2.33466	-2.334
icsd-41979-[Diamond-C(cF8)]	-2.33165	-2.33084
icsd-245950-[Ge(cF136)]	-2.3205	-2.31996

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.9937	3.499	3.499	2.94	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
78.2845	5.3408	5.3408	2.7445	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
160.8968	2.9186	2.9186	21.8106	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
71.4843	2.9222	2.9222	9.6664	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
231.5332	6.1405	6.1405	6.1405	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.6028	2.7414	2.7414	2.7414	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
71.4285	4.1491	4.1491	4.1491	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.8273	3.2966	3.2966	3.2966	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.7892	2.9121	2.9121	4.873	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
131.6	139.9	140.4	0.0	0.0	0.0
139.9	131.6	140.4	0.0	0.0	0.0
140.4	140.4	195.7	0.0	0.0	0.0
0.0	0.0	0.0	35.2	0.0	0.0
0.0	0.0	0.0	0.0	35.2	0.0
0.0	0.0	0.0	0.0	0.0	59.6

Elastic constants [Sn]

1	2	3	4	5	6
218.9	60.4	66.8	0.0	0.0	0.0
60.4	218.9	66.8	0.0	0.0	0.0
66.8	66.8	271.7	0.0	0.0	0.0
0.0	0.0	0.0	1.9	0.0	0.0
0.0	0.0	0.0	0.0	1.9	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
192.2	139.9	125.4	2.3	0.0	0.0
139.9	192.2	125.4	0.0	0.0	0.0
125.4	125.4	187.8	0.0	0.0	0.0
2.3	0.0	0.0	16.4	0.0	0.0
0.0	0.0	0.0	0.0	16.4	2.3
0.0	0.0	0.0	0.0	2.3	26.2

Elastic constants [La]

1	2	3	4	5	6
189.6	139.9	128.2	0.0	0.0	0.0
139.9	189.6	128.2	0.0	0.0	0.0
128.2	128.2	188.8	0.0	0.0	0.0
0.0	0.0	0.0	16.3	0.0	0.0
0.0	0.0	0.0	0.0	16.3	0.0
0.0	0.0	0.0	0.0	0.0	24.9

Elastic constants [diamond]

1	2	3	4	5	6
51.5	62.7	62.7	0.0	0.0	0.0
62.7	51.5	62.7	0.0	0.0	0.0
62.7	62.7	51.5	0.0	0.0	0.0
0.0	0.0	0.0	41.7	0.0	0.0
0.0	0.0	0.0	0.0	41.7	0.0
0.0	0.0	0.0	0.0	0.0	41.7

Elastic constants [sc]

1	2	3	4	5	6
226.7	42.0	42.0	0.0	0.0	0.0
42.0	226.7	42.0	0.0	0.0	0.0
42.0	42.0	226.7	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
160.4	142.4	142.4	0.0	0.0	0.0
142.4	160.4	142.4	0.0	0.0	0.0
142.4	142.4	160.4	0.0	0.0	0.0
0.0	0.0	0.0	25.5	0.0	0.0
0.0	0.0	0.0	0.0	25.5	0.0
0.0	0.0	0.0	0.0	0.0	25.5

Elastic constants [bcc]

1	2	3	4	5	6
137.2	148.9	148.9	0.0	0.0	0.0
148.9	137.2	148.9	0.0	0.0	0.0
148.9	148.9	137.2	0.0	0.0	0.0
0.0	0.0	0.0	54.3	0.0	0.0
0.0	0.0	0.0	0.0	54.3	0.0
0.0	0.0	0.0	0.0	0.0	54.3

Elastic constants [hcp]

1	2	3	4	5	6
197.2	139.8	120.8	0.0	0.0	0.0
139.8	197.2	120.8	0.0	0.0	0.0
120.8	120.8	188.6	0.0	0.0	0.0
0.0	0.0	0.0	16.6	0.0	0.0
0.0	0.0	0.0	0.0	16.6	0.0
0.0	0.0	0.0	0.0	0.0	28.7