polymlp-00192 (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]	-6.78274	-6.78319
icsd-652876-[hcp-Mg]	-6.78274	-6.78316
icsd-653381-[U]	-6.78274	-6.78317
icsd-31692-[Pu(mP16)]	-6.78273	-6.78338
icsd-105489-[FeB]	-6.78261	-6.78092
icsd-652633-[Sm]	-6.74242	-6.74367
icsd-161381-[K(HP)]	-6.70083	-6.70042
icsd-52916-[La]	-6.70082	-6.70041
icsd-52914-[ccp-Cu]	-6.66829	-6.66864
icsd-168172-[I(Immm)]	-6.66829	-6.66959
icsd-97742-[Sb2Te3]	-6.66829	-6.66816
icsd-639810-[In]	-6.66828	-6.66959
icsd-42679-[Sb(mP4)]	-6.66828	-6.66862
icsd-57192-[Cs(tP8)]	-6.66828	-6.66894
icsd-236858-[O8]	-6.66827	-6.66883
icsd-157920-[IrV]	-6.66827	-6.66905
icsd-52501-[Te(mP4)]	-6.66827	-6.66916
icsd-189786-[Si(oS16)]	-6.66827	-6.66873
icsd-248500-[O2(mS4)]	-6.66826	-6.66869
icsd-104296-[Hg(LT)]	-6.66817	-6.66605
icsd-108682-[Pr(hP6)]	-6.66814	-6.66601
icsd-109012-[Li(cI16)]	-6.63488	-6.63406
icsd-194468-[I2]	-6.60506	-6.60542
icsd-642937-[Mn(cP20)]	-6.57074	-6.5738
icsd-43058-[Mn(alpha)-Mn(cI58)]	-6.55883	-6.56039
icsd-187431-[CaHg2]	-6.52935	-6.5289
icsd-56897-[SmNiSb]	-6.52934	-6.52888
icsd-245956-[Ge]	-6.50259	-6.48569
icsd-76041-[U(beta)]	-6.49101	-6.495
icsd-280872-[Ta(tP30)]	-6.47485	-6.47549
icsd-76166-[U(beta)-CrFe]	-6.47484	-6.47549
icsd-653797-[Pu(mS34)]	-6.47465	-6.47296
icsd-248474-[Pu(oF8)]	-6.47048	-6.47208
icsd-43539-[Ga(Cmcm)]	-6.46569	-6.46831
icsd-189436-[B(tP50)]	-6.43839	-6.44302
icsd-26482-[N2(cP8)]	-6.43124	-6.43184
icsd-27249-[CO]	-6.43124	-6.43184
icsd-165725-[Co(tP28)]	-6.41342	-6.41788
icsd-108326-[Cr3Si]	-6.39302	-6.39408
icsd-609832-[P(black)]	-6.37856	-6.37789
icsd-182732-[BN(P1)]	-6.37855	-6.37788
icsd-28540-[H2]	-6.37853	-6.37963
icsd-30606-[Se(beta)]	-6.36379	-6.37201
icsd-37090-[S6]	-6.34133	-6.36363
icsd-43251-[S8(Fddd)]	-6.33056	-6.33047
icsd-15535-[O2(hR2)]	-6.32892	-6.333
icsd-24892-[N2]	-6.32785	-6.3262
icsd-2091-[Se3S5]	-6.26343	-6.27943
icsd-653719-[Bi]	-6.25366	-6.27947
icsd-246446-[Bi(III)]	-6.23396	-6.23132
icsd-648333-[Pa]	-6.23393	-6.23132
icsd-43216-[Sn(tI2)]	-6.23393	-6.23133
icsd-162256-[Ga]	-6.23391	-6.23087
icsd-52412-[Sc]	-6.23386	-6.23082
icsd-182760-[C(C2/m)]	-6.20297	-6.20456
icsd-26463-[S12]	-6.17473	-6.18433
icsd-76156-[bcc-W]	-6.15546	-6.1557
icsd-656457-[Po(hR1)]	-6.15546	-6.15599
icsd-165132-[B28]	-6.15295	-6.15618
icsd-109018-[Cs(HP)]	-6.12896	-6.12561
icsd-109035-[Ca.15Sn.85]	-5.94783	-5.9468
icsd-173517-[Ge(HP)]	-5.93814	-5.94852
icsd-236662-[Sn]	-5.88261	-5.88383
icsd-56503-[GaSb]	-5.88261	-5.88382
icsd-644520-[N2(epsilon)]	-5.86192	-5.86271
icsd-62747-[B(hR12)]	-5.85689	-5.85822
icsd-188336-[(Ca8)xCa2]	-5.85409	-5.85353
icsd-182587-[Nickeline-NiAs]	-5.84108	-5.84084
icsd-88820-[Si(HP)]	-5.73185	-5.73254
icsd-31170-[C(P63mc)]	-5.71562	-5.71551
icsd-88815-[Graphite(oS16)]	-5.67111	-5.67517
icsd-43211-[Po(alpha)]	-5.66825	-5.6672
icsd-181082-[C(P1)]	-5.66825	-5.6672
icsd-109027-[Sr(HP)]	-5.66824	-5.66721
icsd-162242-[Ca(III)]	-5.66824	-5.66612
icsd-653045-[Se(gamma)]	-5.66823	-5.66763
icsd-616526-[As]	-5.66822	-5.66762
icsd-31829-[Graphite(3R)]	-5.64658	-5.64714
icsd-41979-[Diamond-C(cF8)]	-5.64655	-5.6471
icsd-245950-[Ge(cF136)]	-5.63791	-5.63806
icsd-167204-[Ge(hP8)]	-5.63424	-5.63418
icsd-109028-[Bi(I4/mcm)]	-5.63001	-5.63157
icsd-30101-[Wurtzite-ZnS(2H)]	-5.62524	-5.62565
icsd-181908-[Si(I4/mmm)]	-5.5289	-5.52964
icsd-193439-[Graphite(2H)]	-5.47528	-5.47614
icsd-185973-[C3N2]	-5.42996	-5.42758

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.1747	3.2143	3.2143	2.727	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
61.2099	4.6977	4.6977	2.7737	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
58.3398	4.5043	4.8452	2.6732	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
122.9805	2.7094	2.7094	19.3448	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
54.7156	2.6999	2.6999	8.6676	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
158.4917	5.4117	5.4117	5.4117	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
15.6245	2.5	2.5	2.5	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
54.7683	3.7976	3.7976	3.7976	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.1641	3.0425	3.0425	3.0425	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
27.2449	2.7129	2.7129	4.2744	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
53.5	579.9	172.7	0.0	0.0	0.0
579.9	53.5	172.7	0.0	0.0	0.0
172.7	172.7	474.4	0.0	0.0	0.0
0.0	0.0	0.0	148.8	0.0	0.0
0.0	0.0	0.0	0.0	148.8	0.0
0.0	0.0	0.0	0.0	0.0	193.8

Elastic constants [Sn]

1	2	3	4	5	6
388.2	188.8	198.7	0.0	0.0	0.0
188.8	388.2	198.7	0.0	0.0	0.0
198.7	198.7	280.4	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
367.6	111.7	145.8	0.0	0.0	0.0
111.7	531.7	159.6	0.0	0.0	0.0
145.8	159.6	560.9	0.0	0.0	0.0
0.0	0.0	0.0	121.3	0.0	0.0
0.0	0.0	0.0	0.0	98.7	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
626.8	134.9	163.0	18.9	0.0	0.0
134.9	626.8	163.0	0.0	0.0	0.0
163.0	163.0	703.7	0.0	0.0	0.0
18.9	0.0	0.0	185.1	0.0	0.0
0.0	0.0	0.0	0.0	185.0	18.5
0.0	0.0	0.0	0.0	18.5	246.3

Elastic constants [La]

1	2	3	4	5	6
600.9	160.4	155.2	0.0	0.0	0.0
160.4	600.9	155.2	0.0	0.0	0.0
155.2	155.2	661.0	0.0	0.0	0.0
0.0	0.0	0.0	167.9	0.0	0.0
0.0	0.0	0.0	0.0	167.8	0.0
0.0	0.0	0.0	0.0	0.0	224.0

Elastic constants [diamond]

1	2	3	4	5	6
169.5	124.4	124.4	0.0	0.0	0.0
124.4	169.5	124.4	0.0	0.0	0.0
124.4	124.4	169.5	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
290.2	212.7	212.7	0.0	0.0	0.0
212.7	290.2	212.7	0.0	0.0	0.0
212.7	212.7	290.2	0.0	0.0	0.0
0.0	0.0	0.0	20.1	0.0	0.0
0.0	0.0	0.0	0.0	20.1	0.0
0.0	0.0	0.0	0.0	0.0	20.1

Elastic constants [fcc]

1	2	3	4	5	6
513.6	233.6	233.6	0.0	0.0	0.0
233.6	513.6	233.6	0.0	0.0	0.0
233.6	233.6	513.6	0.0	0.0	0.0
0.0	0.0	0.0	255.0	0.0	0.0
0.0	0.0	0.0	0.0	255.0	0.0
0.0	0.0	0.0	0.0	0.0	255.0

Elastic constants [bcc]

1	2	3	4	5	6
156.8	438.5	438.5	0.0	0.0	0.0
438.5	156.8	438.5	0.0	0.0	0.0
438.5	438.5	156.8	0.0	0.0	0.0
0.0	0.0	0.0	205.6	0.0	0.0
0.0	0.0	0.0	0.0	205.6	0.0
0.0	0.0	0.0	0.0	0.0	205.6

Elastic constants [hcp]

1	2	3	4	5	6
624.6	145.0	167.0	0.0	0.0	0.0
145.0	624.6	167.0	0.0	0.0	0.0
167.0	167.0	653.2	0.0	0.0	0.0
0.0	0.0	0.0	158.0	0.0	0.0
0.0	0.0	0.0	0.0	158.3	0.0
0.0	0.0	0.0	0.0	0.0	239.8