polymlp-00100 (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-189460-[MnP]	-6.78314	-6.78319
icsd-652876-[hcp-Mg]	-6.78314	-6.78316
icsd-653381-[U]	-6.78314	-6.78317
icsd-31692-[Pu(mP16)]	-6.78313	-6.78338
icsd-105489-[FeB]	-6.78303	-6.78092
icsd-652633-[Sm]	-6.74205	-6.74367
icsd-161381-[K(HP)]	-6.70037	-6.70042
icsd-52916-[La]	-6.70037	-6.70041
icsd-97742-[Sb2Te3]	-6.66847	-6.66816
icsd-168172-[I(Immm)]	-6.66847	-6.66959
icsd-52914-[ccp-Cu]	-6.66847	-6.66864
icsd-639810-[In]	-6.66846	-6.66959
icsd-42679-[Sb(mP4)]	-6.66846	-6.66862
icsd-57192-[Cs(tP8)]	-6.66846	-6.66894
icsd-236858-[O8]	-6.66845	-6.66883
icsd-157920-[IrV]	-6.66845	-6.66905
icsd-52501-[Te(mP4)]	-6.66845	-6.66916
icsd-189786-[Si(oS16)]	-6.66844	-6.66873
icsd-248500-[O2(mS4)]	-6.66843	-6.66869
icsd-104296-[Hg(LT)]	-6.66837	-6.66605
icsd-108682-[Pr(hP6)]	-6.66834	-6.66601
icsd-109012-[Li(cI16)]	-6.63562	-6.63406
icsd-194468-[I2]	-6.60482	-6.60542
icsd-642937-[Mn(cP20)]	-6.57263	-6.5738
icsd-43058-[Mn(alpha)-Mn(cI58)]	-6.55912	-6.56039
icsd-187431-[CaHg2]	-6.53031	-6.5289
icsd-56897-[SmNiSb]	-6.53031	-6.52888
icsd-245956-[Ge]	-6.49786	-6.48569
icsd-76041-[U(beta)]	-6.48957	-6.495
icsd-653797-[Pu(mS34)]	-6.47688	-6.47296
icsd-76166-[U(beta)-CrFe]	-6.47432	-6.47549
icsd-280872-[Ta(tP30)]	-6.4743	-6.47549
icsd-248474-[Pu(oF8)]	-6.47193	-6.47208
icsd-43539-[Ga(Cmcm)]	-6.4646	-6.46831
icsd-189436-[B(tP50)]	-6.43893	-6.44302
icsd-26482-[N2(cP8)]	-6.43126	-6.43184
icsd-27249-[CO]	-6.43126	-6.43184
icsd-165725-[Co(tP28)]	-6.41485	-6.41788
icsd-108326-[Cr3Si]	-6.39199	-6.39408
icsd-609832-[P(black)]	-6.37791	-6.37789
icsd-182732-[BN(P1)]	-6.3779	-6.37788
icsd-28540-[H2]	-6.37788	-6.37963
icsd-37090-[S6]	-6.36415	-6.36363
icsd-30606-[Se(beta)]	-6.36144	-6.37201
icsd-15535-[O2(hR2)]	-6.3307	-6.333
icsd-43251-[S8(Fddd)]	-6.33065	-6.33047
icsd-24892-[N2]	-6.32755	-6.3262
icsd-2091-[Se3S5]	-6.26202	-6.27943
icsd-653719-[Bi]	-6.24804	-6.27947
icsd-246446-[Bi(III)]	-6.23347	-6.23132
icsd-648333-[Pa]	-6.23342	-6.23132
icsd-43216-[Sn(tI2)]	-6.23342	-6.23133
icsd-162256-[Ga]	-6.23339	-6.23087
icsd-52412-[Sc]	-6.23334	-6.23082
icsd-182760-[C(C2/m)]	-6.20467	-6.20456
icsd-26463-[S12]	-6.17027	-6.18433
icsd-76156-[bcc-W]	-6.1552	-6.1557
icsd-656457-[Po(hR1)]	-6.1552	-6.15599
icsd-165132-[B28]	-6.15356	-6.15618
icsd-109018-[Cs(HP)]	-6.12897	-6.12561
icsd-109035-[Ca.15Sn.85]	-5.94853	-5.9468
icsd-173517-[Ge(HP)]	-5.93399	-5.94852
icsd-236662-[Sn]	-5.8835	-5.88383
icsd-56503-[GaSb]	-5.8835	-5.88382
icsd-644520-[N2(epsilon)]	-5.86162	-5.86271
icsd-62747-[B(hR12)]	-5.85783	-5.85822
icsd-188336-[(Ca8)xCa2]	-5.85246	-5.85353
icsd-182587-[Nickeline-NiAs]	-5.84112	-5.84084
icsd-88820-[Si(HP)]	-5.73212	-5.73254
icsd-31170-[C(P63mc)]	-5.71487	-5.71551
icsd-88815-[Graphite(oS16)]	-5.67102	-5.67517
icsd-43211-[Po(alpha)]	-5.66823	-5.6672
icsd-181082-[C(P1)]	-5.66823	-5.6672
icsd-109027-[Sr(HP)]	-5.66823	-5.66721
icsd-162242-[Ca(III)]	-5.66823	-5.66612
icsd-653045-[Se(gamma)]	-5.66821	-5.66763
icsd-616526-[As]	-5.6682	-5.66762
icsd-41979-[Diamond-C(cF8)]	-5.64694	-5.6471
icsd-31829-[Graphite(3R)]	-5.64693	-5.64714
icsd-245950-[Ge(cF136)]	-5.63823	-5.63806
icsd-167204-[Ge(hP8)]	-5.63315	-5.63418
icsd-109028-[Bi(I4/mcm)]	-5.62919	-5.63157
icsd-30101-[Wurtzite-ZnS(2H)]	-5.62521	-5.62565
icsd-181908-[Si(I4/mmm)]	-5.52877	-5.52964
icsd-193439-[Graphite(2H)]	-5.4747	-5.47614
icsd-185973-[C3N2]	-5.42895	-5.42758

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.2196	3.2138	3.2138	2.7322	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
61.2274	4.6988	4.6988	2.7732	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
58.3328	4.5231	4.8128	2.6797	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
122.9697	2.7093	2.7093	19.3437	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
54.7766	2.7003	2.7003	8.6743	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
158.6514	5.4135	5.4135	5.4135	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
15.629	2.5002	2.5002	2.5002	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
54.785	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
28.1657	3.0426	3.0426	3.0426	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
27.2585	2.7135	2.7135	4.2748	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
18.1	545.4	193.0	0.0	0.0	0.0
545.4	18.1	193.0	0.0	0.0	0.0
193.0	193.0	536.5	0.0	0.0	0.0
0.0	0.0	0.0	144.1	0.0	0.0
0.0	0.0	0.0	0.0	144.1	0.0
0.0	0.0	0.0	0.0	0.0	214.7

Elastic constants [Sn]

1	2	3	4	5	6
445.2	171.6	203.7	0.0	0.0	0.0
171.6	445.2	203.7	0.0	0.0	0.0
203.7	203.7	278.2	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
481.0	135.3	178.0	0.0	0.0	0.0
135.3	577.1	190.8	0.0	0.0	0.0
178.0	190.8	638.1	0.0	0.0	0.0
0.0	0.0	0.0	138.9	0.0	0.0
0.0	0.0	0.0	0.0	117.3	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
627.9	181.5	174.8	16.8	0.0	0.0
181.5	627.9	174.9	0.0	0.0	0.0
174.8	174.9	658.4	0.0	0.0	0.0
16.8	0.0	0.0	182.4	0.0	0.0
0.0	0.0	0.0	0.0	182.2	17.5
0.0	0.0	0.0	0.0	17.5	221.5

Elastic constants [La]

1	2	3	4	5	6
595.5	170.0	148.9	0.0	0.0	0.0
170.0	595.6	148.9	0.0	0.0	0.0
148.9	148.9	634.4	0.0	0.0	0.0
0.0	0.0	0.0	167.6	0.0	0.0
0.0	0.0	0.0	0.0	167.4	0.0
0.0	0.0	0.0	0.0	0.0	210.6

Elastic constants [diamond]

1	2	3	4	5	6
187.9	164.3	164.3	0.0	0.0	0.0
164.3	187.9	164.3	0.0	0.0	0.0
164.3	164.3	187.9	0.0	0.0	0.0
0.0	0.0	0.0	45.3	0.0	0.0
0.0	0.0	0.0	0.0	45.3	0.0
0.0	0.0	0.0	0.0	0.0	45.3

Elastic constants [sc]

1	2	3	4	5	6
293.1	211.5	211.5	0.0	0.0	0.0
211.5	293.1	211.5	0.0	0.0	0.0
211.5	211.5	293.1	0.0	0.0	0.0
0.0	0.0	0.0	18.1	0.0	0.0
0.0	0.0	0.0	0.0	18.1	0.0
0.0	0.0	0.0	0.0	0.0	18.1

Elastic constants [fcc]

1	2	3	4	5	6
513.7	214.2	214.2	0.0	0.0	0.0
214.2	513.7	214.2	0.0	0.0	0.0
214.2	214.2	513.7	0.0	0.0	0.0
0.0	0.0	0.0	247.8	0.0	0.0
0.0	0.0	0.0	0.0	247.8	0.0
0.0	0.0	0.0	0.0	0.0	247.8

Elastic constants [bcc]

1	2	3	4	5	6
169.5	437.2	437.2	0.0	0.0	0.0
437.2	169.5	437.2	0.0	0.0	0.0
437.2	437.2	169.5	0.0	0.0	0.0
0.0	0.0	0.0	178.9	0.0	0.0
0.0	0.0	0.0	0.0	178.9	0.0
0.0	0.0	0.0	0.0	0.0	178.9

Elastic constants [hcp]

1	2	3	4	5	6
607.2	167.1	202.6	0.0	0.0	0.0
167.1	607.3	202.6	0.0	0.0	0.0
202.6	202.6	712.6	0.0	0.0	0.0
0.0	0.0	0.0	173.1	0.0	0.0
0.0	0.0	0.0	0.0	172.9	0.0
0.0	0.0	0.0	0.0	0.0	217.6