polymlp-00067 (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]	-3.04168	-3.04127
icsd-57192-[Cs(tP8)]	-3.04164	-3.04089
icsd-248500-[O2(mS4)]	-3.04145	-3.04126
icsd-168172-[I(Immm)]	-3.04144	-3.04156
icsd-52501-[Te(mP4)]	-3.04142	-3.04071
icsd-104296-[Hg(LT)]	-3.04141	-3.03514
icsd-639810-[In]	-3.0414	-3.04157
icsd-108682-[Pr(hP6)]	-3.0413	-3.03503
icsd-161381-[K(HP)]	-3.03886	-3.03867
icsd-52916-[La]	-3.03881	-3.03862
icsd-652633-[Sm]	-3.03783	-3.03621
icsd-652876-[hcp-Mg]	-3.03527	-3.03644
icsd-31692-[Pu(mP16)]	-3.03524	-3.03463
icsd-653381-[U]	-3.03521	-3.03632
icsd-157920-[IrV]	-3.02968	-3.02974
icsd-43216-[Sn(tI2)]	-3.02886	-3.02884
icsd-648333-[Pa]	-3.02885	-3.02885
icsd-246446-[Bi(III)]	-3.0288	-3.02889
icsd-194468-[I2]	-3.02875	-3.02749
icsd-52412-[Sc]	-3.02863	-3.02989
icsd-76156-[bcc-W]	-3.02148	-3.0214
icsd-656457-[Po(hR1)]	-3.02139	-3.02059
icsd-644520-[N2(epsilon)]	-3.02127	-3.02154
icsd-109012-[Li(cI16)]	-3.02119	-3.01528
icsd-189786-[Si(oS16)]	-3.01673	-3.01358
icsd-30606-[Se(beta)]	-3.01646	-3.01417
icsd-248474-[Pu(oF8)]	-3.01351	-3.01356
icsd-182760-[C(C2/m)]	-3.0118	-3.01194
icsd-24892-[N2]	-2.99274	-2.99182
icsd-31829-[Graphite(3R)]	-2.99271	-2.99208
icsd-609832-[P(black)]	-2.98853	-2.98879
icsd-188336-[(Ca8)xCa2]	-2.9885	-2.98877
icsd-245956-[Ge]	-2.9873	-2.99079
icsd-189460-[MnP]	-2.98334	-2.9842
icsd-173517-[Ge(HP)]	-2.98183	-2.9844
icsd-76041-[U(beta)]	-2.98046	-2.97664
icsd-56897-[SmNiSb]	-2.98005	-2.97997
icsd-187431-[CaHg2]	-2.98005	-2.97999
icsd-642937-[Mn(cP20)]	-2.9791	-2.97829
icsd-43058-[Mn(alpha)-Mn(cI58)]	-2.97329	-2.97234
icsd-162242-[Ca(III)]	-2.96801	-2.96846
icsd-109035-[Ca.15Sn.85]	-2.96801	-2.96787
icsd-26482-[N2(cP8)]	-2.96355	-2.96466
icsd-27249-[CO]	-2.96355	-2.96465
icsd-280872-[Ta(tP30)]	-2.96075	-2.96113
icsd-76166-[U(beta)-CrFe]	-2.96055	-2.96099
icsd-2091-[Se3S5]	-2.95629	-2.95844
icsd-653797-[Pu(mS34)]	-2.94609	-2.94625
icsd-165725-[Co(tP28)]	-2.93885	-2.93767
icsd-43539-[Ga(Cmcm)]	-2.93027	-2.92869
icsd-62747-[B(hR12)]	-2.92664	-2.92624
icsd-109018-[Cs(HP)]	-2.92369	-2.92438
icsd-165132-[B28]	-2.92263	-2.92052
icsd-108326-[Cr3Si]	-2.92039	-2.91305
icsd-42679-[Sb(mP4)]	-2.91151	-2.90889
icsd-26463-[S12]	-2.90564	-2.90603
icsd-162256-[Ga]	-2.90146	-2.90095
icsd-189436-[B(tP50)]	-2.89567	-2.89524
icsd-56503-[GaSb]	-2.89094	-2.88969
icsd-236662-[Sn]	-2.89088	-2.88965
icsd-109028-[Bi(I4/mcm)]	-2.86177	-2.85765
icsd-31170-[C(P63mc)]	-2.85025	-2.84958
icsd-182587-[Nickeline-NiAs]	-2.85024	-2.8497
icsd-15535-[O2(hR2)]	-2.84357	-2.84231
icsd-616526-[As]	-2.84354	-2.84232
icsd-97742-[Sb2Te3]	-2.84354	-2.8437
icsd-653045-[Se(gamma)]	-2.84352	-2.84379
icsd-182732-[BN(P1)]	-2.84351	-2.84291
icsd-109027-[Sr(HP)]	-2.84351	-2.84291
icsd-43211-[Po(alpha)]	-2.84351	-2.84294
icsd-181082-[C(P1)]	-2.84351	-2.84294
icsd-37090-[S6]	-2.82296	-2.82532
icsd-88815-[Graphite(oS16)]	-2.77142	-2.76988
icsd-185973-[C3N2]	-2.73013	-2.73016
icsd-28540-[H2]	-2.61054	-2.61038
icsd-193439-[Graphite(2H)]	-2.49637	-2.49604
icsd-88820-[Si(HP)]	-2.40114	-2.39803
icsd-30101-[Wurtzite-ZnS(2H)]	-2.33925	-2.33911
icsd-167204-[Ge(hP8)]	-2.33643	-2.33468
icsd-181908-[Si(I4/mmm)]	-2.3346	-2.334
icsd-41979-[Diamond-C(cF8)]	-2.33153	-2.33084
icsd-245950-[Ge(cF136)]	-2.32047	-2.31996

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.9954	3.4987	3.4987	2.9406	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
78.2887	5.34	5.34	2.7455	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
160.89	2.9191	2.9191	21.8027	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
71.4892	2.9223	2.9223	9.6666	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
231.484	6.1401	6.1401	6.1401	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.6035	2.7415	2.7415	2.7415	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
71.4257	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
35.8269	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
35.7809	2.913	2.913	4.8691	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
132.1	141.5	140.7	0.0	0.0	0.0
141.5	132.1	140.7	0.0	0.0	0.0
140.7	140.7	195.5	0.0	0.0	0.0
0.0	0.0	0.0	35.0	0.0	0.0
0.0	0.0	0.0	0.0	35.0	0.0
0.0	0.0	0.0	0.0	0.0	59.9

Elastic constants [Sn]

1	2	3	4	5	6
217.7	60.3	65.7	0.0	0.0	0.0
60.3	217.7	65.7	0.0	0.0	0.0
65.7	65.7	269.3	0.0	0.0	0.0
0.0	0.0	0.0	2.0	0.0	0.0
0.0	0.0	0.0	0.0	2.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
193.0	139.6	124.4	2.3	0.0	0.0
139.6	193.0	124.4	0.0	0.0	0.0
124.4	124.4	187.3	0.0	0.0	0.0
2.3	0.0	0.0	17.1	0.0	0.0
0.0	0.0	0.0	0.0	17.1	2.4
0.0	0.0	0.0	0.0	2.4	26.8

Elastic constants [La]

1	2	3	4	5	6
190.5	139.8	127.1	0.0	0.0	0.0
139.8	190.5	127.1	0.0	0.0	0.0
127.1	127.1	188.8	0.0	0.0	0.0
0.0	0.0	0.0	16.7	0.0	0.0
0.0	0.0	0.0	0.0	16.7	0.0
0.0	0.0	0.0	0.0	0.0	25.4

Elastic constants [diamond]

1	2	3	4	5	6
50.2	61.7	61.7	0.0	0.0	0.0
61.7	50.2	61.7	0.0	0.0	0.0
61.7	61.7	50.2	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
228.5	41.7	41.7	0.0	0.0	0.0
41.7	228.5	41.7	0.0	0.0	0.0
41.7	41.7	228.5	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
159.4	142.3	142.3	0.0	0.0	0.0
142.3	159.4	142.3	0.0	0.0	0.0
142.3	142.3	159.4	0.0	0.0	0.0
0.0	0.0	0.0	26.0	0.0	0.0
0.0	0.0	0.0	0.0	26.0	0.0
0.0	0.0	0.0	0.0	0.0	26.0

Elastic constants [bcc]

1	2	3	4	5	6
135.7	147.1	147.1	0.0	0.0	0.0
147.1	135.7	147.1	0.0	0.0	0.0
147.1	147.1	135.7	0.0	0.0	0.0
0.0	0.0	0.0	53.8	0.0	0.0
0.0	0.0	0.0	0.0	53.8	0.0
0.0	0.0	0.0	0.0	0.0	53.8

Elastic constants [hcp]

1	2	3	4	5	6
198.0	139.3	119.8	0.0	0.0	0.0
139.3	198.0	119.8	0.0	0.0	0.0
119.8	119.8	186.1	0.0	0.0	0.0
0.0	0.0	0.0	17.6	0.0	0.0
0.0	0.0	0.0	0.0	17.7	0.0
0.0	0.0	0.0	0.0	0.0	29.4