polymlp-00100 (Rh-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-52914-[ccp-Cu]	-5.71917	-5.7194
icsd-168172-[I(Immm)]	-5.71917	-5.71959
icsd-639810-[In]	-5.71917	-5.71959
icsd-52501-[Te(mP4)]	-5.71917	-5.71958
icsd-236858-[O8]	-5.71916	-5.71916
icsd-189786-[Si(oS16)]	-5.71916	-5.71902
icsd-2091-[Se3S5]	-5.71916	-5.71898
icsd-194468-[I2]	-5.71916	-5.7195
icsd-248500-[O2(mS4)]	-5.71915	-5.71952
icsd-157920-[IrV]	-5.71915	-5.71912
icsd-108682-[Pr(hP6)]	-5.71908	-5.71539
icsd-104296-[Hg(LT)]	-5.71907	-5.71544
icsd-161381-[K(HP)]	-5.70066	-5.70023
icsd-52916-[La]	-5.70066	-5.70023
icsd-31170-[C(P63mc)]	-5.70062	-5.70024
icsd-652633-[Sm]	-5.69177	-5.69238
icsd-652876-[hcp-Mg]	-5.68086	-5.68112
icsd-653381-[U]	-5.68085	-5.68113
icsd-31692-[Pu(mP16)]	-5.68084	-5.68067
icsd-30606-[Se(beta)]	-5.62009	-5.61912
icsd-109012-[Li(cI16)]	-5.57841	-5.57426
icsd-248474-[Pu(oF8)]	-5.56826	-5.56761
icsd-24892-[N2]	-5.55873	-5.55825
icsd-15535-[O2(hR2)]	-5.54813	-5.54841
icsd-642937-[Mn(cP20)]	-5.54503	-5.54341
icsd-280872-[Ta(tP30)]	-5.52335	-5.53081
icsd-43058-[Mn(alpha)-Mn(cI58)]	-5.51922	-5.51991
icsd-76041-[U(beta)]	-5.5187	-5.51916
icsd-43539-[Ga(Cmcm)]	-5.51008	-5.51199
icsd-43216-[Sn(tI2)]	-5.50394	-5.50438
icsd-648333-[Pa]	-5.50394	-5.50438
icsd-246446-[Bi(III)]	-5.50394	-5.50438
icsd-653719-[Bi]	-5.50394	-5.50463
icsd-52412-[Sc]	-5.50394	-5.50462
icsd-97742-[Sb2Te3]	-5.50391	-5.50377
icsd-56897-[SmNiSb]	-5.49674	-5.49694
icsd-187431-[CaHg2]	-5.49674	-5.49694
icsd-653797-[Pu(mS34)]	-5.49282	-5.49589
icsd-26482-[N2(cP8)]	-5.4831	-5.48327
icsd-27249-[CO]	-5.48309	-5.48326
icsd-76166-[U(beta)-CrFe]	-5.48161	-5.48252
icsd-26463-[S12]	-5.4324	-5.46305
icsd-189436-[B(tP50)]	-5.43088	-5.43194
icsd-105489-[FeB]	-5.43048	-5.42499
icsd-108326-[Cr3Si]	-5.42541	-5.42557
icsd-165725-[Co(tP28)]	-5.41791	-5.42068
icsd-109028-[Bi(I4/mcm)]	-5.39868	-5.39851
icsd-57192-[Cs(tP8)]	-5.38391	-5.38128
icsd-43251-[S8(Fddd)]	-5.38206	-5.38286
icsd-609832-[P(black)]	-5.37831	-5.37805
icsd-644520-[N2(epsilon)]	-5.3674	-5.36755
icsd-76156-[bcc-W]	-5.3674	-5.36742
icsd-656457-[Po(hR1)]	-5.3674	-5.36656
icsd-182760-[C(C2/m)]	-5.34814	-5.35116
icsd-189460-[MnP]	-5.33504	-5.33511
icsd-109018-[Cs(HP)]	-5.33198	-5.32641
icsd-37090-[S6]	-5.24072	-5.24271
icsd-109035-[Ca.15Sn.85]	-5.2343	-5.23419
icsd-236662-[Sn]	-5.18445	-5.18429
icsd-56503-[GaSb]	-5.18444	-5.18427
icsd-162256-[Ga]	-5.17995	-5.18012
icsd-88815-[Graphite(oS16)]	-5.13858	-5.14093
icsd-188336-[(Ca8)xCa2]	-5.13858	-5.14046
icsd-182587-[Nickeline-NiAs]	-5.09952	-5.09981
icsd-165132-[B28]	-5.03089	-5.03235
icsd-245956-[Ge]	-4.96891	-4.96805
icsd-88820-[Si(HP)]	-4.96885	-4.96834
icsd-31829-[Graphite(3R)]	-4.93607	-4.93555
icsd-43211-[Po(alpha)]	-4.93607	-4.93721
icsd-181082-[C(P1)]	-4.93607	-4.93717
icsd-109027-[Sr(HP)]	-4.93606	-4.93716
icsd-181908-[Si(I4/mmm)]	-4.93606	-4.93718
icsd-616526-[As]	-4.93603	-4.93559
icsd-173517-[Ge(HP)]	-4.93295	-4.92766
icsd-162242-[Ca(III)]	-4.92699	-4.9263
icsd-182732-[BN(P1)]	-4.9067	-4.9075
icsd-28540-[H2]	-4.90189	-4.89946
icsd-653045-[Se(gamma)]	-4.89673	-4.90388
icsd-62747-[B(hR12)]	-4.87306	-4.87304
icsd-167204-[Ge(hP8)]	-4.63507	-4.63571
icsd-41979-[Diamond-C(cF8)]	-4.63506	-4.63528
icsd-30101-[Wurtzite-ZnS(2H)]	-4.62747	-4.62622
icsd-185973-[C3N2]	-4.5952	-4.59646
icsd-193439-[Graphite(2H)]	-4.58307	-4.58158
icsd-245950-[Ge(cF136)]	-4.49201	-4.49238

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.588	3.2709	3.2709	2.6721	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
61.8201	4.7675	4.7675	2.7199	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.588	3.2709	3.2709	2.6721	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
125.7544	2.7076	2.7076	19.8077	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
55.8354	2.7037	2.7037	8.8197	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
164.655	5.481	5.481	5.481	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
16.1373	2.527	2.527	2.527	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
55.7273	3.8196	3.8196	3.8196	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.6983	3.0616	3.0616	3.0616	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
27.9657	2.7145	2.7145	4.3823	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
212.8	372.6	156.6	0.0	0.0	0.0
372.6	212.8	156.6	0.0	0.0	0.0
156.6	156.6	527.7	0.0	0.0	0.0
0.0	0.0	0.0	129.7	0.0	0.0
0.0	0.0	0.0	0.0	129.7	0.0
0.0	0.0	0.0	0.0	0.0	174.0

Elastic constants [Sn]

1	2	3	4	5	6
441.5	134.4	147.7	0.0	0.0	0.0
134.4	441.5	147.7	0.0	0.0	0.0
147.7	147.7	346.0	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	12.1

Elastic constants [Bi]

1	2	3	4	5	6
466.2	119.2	156.6	0.0	0.0	0.0
119.2	466.2	156.6	0.0	0.0	0.0
156.6	156.6	527.7	0.0	0.0	0.0
0.0	0.0	0.0	129.8	0.0	0.0
0.0	0.0	0.0	0.0	129.8	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
471.0	181.9	176.0	6.3	0.0	0.0
181.9	471.1	176.0	0.0	0.0	0.0
176.0	176.0	435.3	0.0	0.0	0.0
6.3	0.0	0.0	104.4	0.0	0.0
0.0	0.0	0.0	0.0	104.4	6.9
0.0	0.0	0.0	0.0	6.9	142.2

Elastic constants [La]

1	2	3	4	5	6
492.2	188.7	175.7	0.0	0.0	0.0
188.7	492.3	175.7	0.0	0.0	0.0
175.7	175.7	460.3	0.0	0.0	0.0
0.0	0.0	0.0	115.8	0.0	0.0
0.0	0.0	0.0	0.0	115.8	0.0
0.0	0.0	0.0	0.0	0.0	149.2

Elastic constants [diamond]

1	2	3	4	5	6
138.9	138.3	138.3	0.0	0.0	0.0
138.3	138.9	138.3	0.0	0.0	0.0
138.3	138.3	138.9	0.0	0.0	0.0
0.0	0.0	0.0	102.4	0.0	0.0
0.0	0.0	0.0	0.0	102.4	0.0
0.0	0.0	0.0	0.0	0.0	102.4

Elastic constants [sc]

1	2	3	4	5	6
426.8	98.4	98.4	0.0	0.0	0.0
98.4	426.8	98.4	0.0	0.0	0.0
98.4	98.4	426.8	0.0	0.0	0.0
0.0	0.0	0.0	11.5	0.0	0.0
0.0	0.0	0.0	0.0	11.5	0.0
0.0	0.0	0.0	0.0	0.0	11.5

Elastic constants [fcc]

1	2	3	4	5	6
456.9	199.8	199.8	0.0	0.0	0.0
199.8	456.9	199.8	0.0	0.0	0.0
199.8	199.8	456.9	0.0	0.0	0.0
0.0	0.0	0.0	178.7	0.0	0.0
0.0	0.0	0.0	0.0	178.7	0.0
0.0	0.0	0.0	0.0	0.0	178.7

Elastic constants [bcc]

1	2	3	4	5	6
58.7	306.1	306.1	0.0	0.0	0.0
306.1	58.7	306.1	0.0	0.0	0.0
306.1	306.1	58.7	0.0	0.0	0.0
0.0	0.0	0.0	128.1	0.0	0.0
0.0	0.0	0.0	0.0	128.1	0.0
0.0	0.0	0.0	0.0	0.0	128.1

Elastic constants [hcp]

1	2	3	4	5	6
431.8	161.1	171.6	0.0	0.0	0.0
161.1	431.8	171.6	0.0	0.0	0.0
171.6	171.6	396.5	0.0	0.0	0.0
0.0	0.0	0.0	86.1	0.0	0.0
0.0	0.0	0.0	0.0	86.1	0.0
0.0	0.0	0.0	0.0	0.0	133.2