polymlp-00281 (Ru-2024-07-19)

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]	-6.78298	-6.78316
icsd-189460-[MnP]	-6.78298	-6.78319
icsd-653381-[U]	-6.78298	-6.78317
icsd-31692-[Pu(mP16)]	-6.78298	-6.78338
icsd-105489-[FeB]	-6.78286	-6.78092
icsd-652633-[Sm]	-6.7435	-6.74367
icsd-161381-[K(HP)]	-6.70097	-6.70042
icsd-52916-[La]	-6.70097	-6.70041
icsd-97742-[Sb2Te3]	-6.66833	-6.66816
icsd-168172-[I(Immm)]	-6.66833	-6.66959
icsd-52914-[ccp-Cu]	-6.66833	-6.66864
icsd-639810-[In]	-6.66833	-6.66959
icsd-42679-[Sb(mP4)]	-6.66833	-6.66862
icsd-57192-[Cs(tP8)]	-6.66833	-6.66894
icsd-236858-[O8]	-6.66832	-6.66883
icsd-157920-[IrV]	-6.66832	-6.66905
icsd-52501-[Te(mP4)]	-6.66832	-6.66916
icsd-189786-[Si(oS16)]	-6.66831	-6.66873
icsd-248500-[O2(mS4)]	-6.6683	-6.66869
icsd-104296-[Hg(LT)]	-6.66823	-6.66605
icsd-108682-[Pr(hP6)]	-6.6682	-6.66601
icsd-109012-[Li(cI16)]	-6.63459	-6.63406
icsd-194468-[I2]	-6.60502	-6.60542
icsd-642937-[Mn(cP20)]	-6.5743	-6.5738
icsd-43058-[Mn(alpha)-Mn(cI58)]	-6.55969	-6.56039
icsd-187431-[CaHg2]	-6.52979	-6.5289
icsd-56897-[SmNiSb]	-6.52979	-6.52888
icsd-245956-[Ge]	-6.49547	-6.48569
icsd-76041-[U(beta)]	-6.49183	-6.495
icsd-280872-[Ta(tP30)]	-6.47581	-6.47549
icsd-76166-[U(beta)-CrFe]	-6.47581	-6.47549
icsd-653797-[Pu(mS34)]	-6.47527	-6.47296
icsd-248474-[Pu(oF8)]	-6.4719	-6.47208
icsd-43539-[Ga(Cmcm)]	-6.46663	-6.46831
icsd-189436-[B(tP50)]	-6.44015	-6.44302
icsd-26482-[N2(cP8)]	-6.43136	-6.43184
icsd-27249-[CO]	-6.43136	-6.43184
icsd-165725-[Co(tP28)]	-6.41508	-6.41788
icsd-108326-[Cr3Si]	-6.39221	-6.39408
icsd-609832-[P(black)]	-6.37863	-6.37789
icsd-182732-[BN(P1)]	-6.37862	-6.37788
icsd-28540-[H2]	-6.37861	-6.37963
icsd-30606-[Se(beta)]	-6.36623	-6.37201
icsd-37090-[S6]	-6.35967	-6.36363
icsd-15535-[O2(hR2)]	-6.33031	-6.333
icsd-43251-[S8(Fddd)]	-6.33031	-6.33047
icsd-24892-[N2]	-6.32722	-6.3262
icsd-2091-[Se3S5]	-6.26781	-6.27943
icsd-653719-[Bi]	-6.26181	-6.27947
icsd-246446-[Bi(III)]	-6.23272	-6.23132
icsd-648333-[Pa]	-6.23269	-6.23132
icsd-43216-[Sn(tI2)]	-6.23269	-6.23133
icsd-162256-[Ga]	-6.23265	-6.23087
icsd-52412-[Sc]	-6.2326	-6.23082
icsd-182760-[C(C2/m)]	-6.20356	-6.20456
icsd-26463-[S12]	-6.1778	-6.18433
icsd-656457-[Po(hR1)]	-6.15511	-6.15599
icsd-76156-[bcc-W]	-6.15511	-6.1557
icsd-165132-[B28]	-6.15372	-6.15618
icsd-109018-[Cs(HP)]	-6.12835	-6.12561
icsd-109035-[Ca.15Sn.85]	-5.94759	-5.9468
icsd-173517-[Ge(HP)]	-5.94282	-5.94852
icsd-236662-[Sn]	-5.88279	-5.88383
icsd-56503-[GaSb]	-5.88279	-5.88382
icsd-644520-[N2(epsilon)]	-5.86162	-5.86271
icsd-62747-[B(hR12)]	-5.85754	-5.85822
icsd-188336-[(Ca8)xCa2]	-5.85272	-5.85353
icsd-182587-[Nickeline-NiAs]	-5.84136	-5.84084
icsd-88820-[Si(HP)]	-5.73194	-5.73254
icsd-31170-[C(P63mc)]	-5.71521	-5.71551
icsd-88815-[Graphite(oS16)]	-5.6713	-5.67517
icsd-43211-[Po(alpha)]	-5.66812	-5.6672
icsd-181082-[C(P1)]	-5.66812	-5.6672
icsd-109027-[Sr(HP)]	-5.66812	-5.66721
icsd-162242-[Ca(III)]	-5.66812	-5.66612
icsd-653045-[Se(gamma)]	-5.66811	-5.66763
icsd-616526-[As]	-5.66811	-5.66762
icsd-31829-[Graphite(3R)]	-5.64688	-5.64714
icsd-41979-[Diamond-C(cF8)]	-5.64668	-5.6471
icsd-245950-[Ge(cF136)]	-5.63823	-5.63806
icsd-167204-[Ge(hP8)]	-5.63402	-5.63418
icsd-109028-[Bi(I4/mcm)]	-5.62949	-5.63157
icsd-30101-[Wurtzite-ZnS(2H)]	-5.62578	-5.62565
icsd-181908-[Si(I4/mmm)]	-5.52856	-5.52964
icsd-193439-[Graphite(2H)]	-5.47525	-5.47614
icsd-185973-[C3N2]	-5.42947	-5.42758

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.2449	3.2162	3.2162	2.7306	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
61.1591	4.6968	4.6968	2.7724	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
57.9253	4.4706	4.8367	2.6789	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
122.9122	2.7094	2.7094	19.334	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
54.6925	2.699	2.699	8.6693	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
158.5481	5.4124	5.4124	5.4124	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
15.6188	2.4997	2.4997	2.4997	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
54.7842	3.798	3.798	3.798	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.1606	3.0424	3.0424	3.0424	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
27.2487	2.7129	2.7129	4.2751	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
20.8	565.5	176.8	0.0	0.0	0.0
565.5	20.8	176.8	0.0	0.0	0.0
176.8	176.8	526.5	0.0	0.0	0.0
0.0	0.0	0.0	129.3	0.0	0.0
0.0	0.0	0.0	0.0	129.3	0.0
0.0	0.0	0.0	0.0	0.0	159.4

Elastic constants [Sn]

1	2	3	4	5	6
409.3	221.2	164.3	0.0	0.0	0.0
221.2	409.3	164.3	0.0	0.0	0.0
164.3	164.3	222.7	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 [Bi]

1	2	3	4	5	6
523.1	134.6	199.7	0.0	0.0	0.0
134.6	534.6	136.0	0.0	0.0	0.0
199.7	136.0	652.7	0.0	0.0	0.0
0.0	0.0	0.0	140.5	0.0	0.0
0.0	0.0	0.0	0.0	132.9	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
625.1	135.9	131.8	13.3	0.0	0.0
135.9	625.1	131.8	0.0	0.0	0.0
131.8	131.8	617.7	0.0	0.0	0.0
13.3	0.0	0.0	177.8	0.0	0.0
0.0	0.0	0.0	0.0	177.8	13.2
0.0	0.0	0.0	0.0	13.2	242.8

Elastic constants [La]

1	2	3	4	5	6
629.8	162.2	129.6	0.0	0.0	0.0
162.2	629.8	129.6	0.0	0.0	0.0
129.6	129.6	542.6	0.0	0.0	0.0
0.0	0.0	0.0	164.2	0.0	0.0
0.0	0.0	0.0	0.0	164.2	0.0
0.0	0.0	0.0	0.0	0.0	233.4

Elastic constants [diamond]

1	2	3	4	5	6
158.5	132.2	132.2	0.0	0.0	0.0
132.2	158.5	132.2	0.0	0.0	0.0
132.2	132.2	158.5	0.0	0.0	0.0
0.0	0.0	0.0	39.1	0.0	0.0
0.0	0.0	0.0	0.0	39.1	0.0
0.0	0.0	0.0	0.0	0.0	39.1

Elastic constants [sc]

1	2	3	4	5	6
269.8	190.1	190.1	0.0	0.0	0.0
190.1	269.8	190.1	0.0	0.0	0.0
190.1	190.1	269.8	0.0	0.0	0.0
0.0	0.0	0.0	17.5	0.0	0.0
0.0	0.0	0.0	0.0	17.5	0.0
0.0	0.0	0.0	0.0	0.0	17.5

Elastic constants [fcc]

1	2	3	4	5	6
505.6	243.3	243.3	0.0	0.0	0.0
243.3	505.6	243.3	0.0	0.0	0.0
243.3	243.3	505.6	0.0	0.0	0.0
0.0	0.0	0.0	248.3	0.0	0.0
0.0	0.0	0.0	0.0	248.3	0.0
0.0	0.0	0.0	0.0	0.0	248.3

Elastic constants [bcc]

1	2	3	4	5	6
152.9	426.9	426.9	0.0	0.0	0.0
426.9	152.9	426.9	0.0	0.0	0.0
426.9	426.9	152.9	0.0	0.0	0.0
0.0	0.0	0.0	190.3	0.0	0.0
0.0	0.0	0.0	0.0	190.3	0.0
0.0	0.0	0.0	0.0	0.0	190.3

Elastic constants [hcp]

1	2	3	4	5	6
660.9	177.9	175.0	0.0	0.0	0.0
177.9	660.8	175.0	0.0	0.0	0.0
175.0	175.0	636.7	0.0	0.0	0.0
0.0	0.0	0.0	162.0	0.0	0.0
0.0	0.0	0.0	0.0	162.1	0.0
0.0	0.0	0.0	0.0	0.0	239.6