polymlp-00284 (Ta-2024-07-19)

Energy distribution

../../../../_images/distribution2751.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred576.png

Equation of state

../../../../_images/polymlp_eos576.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep576.png

Phonon density of states

../../../../_images/polymlp_phonon_dos576.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-76156-[bcc-W]

-8.19505

-8.19484

icsd-246446-[Bi(III)]

-8.19505

-8.19484

icsd-648333-[Pa]

-8.19505

-8.19484

icsd-43216-[Sn(tI2)]

-8.19505

-8.19484

icsd-656457-[Po(hR1)]

-8.19505

-8.19484

icsd-194468-[I2]

-8.19505

-8.19513

icsd-182760-[C(C2/m)]

-8.19505

-8.19491

icsd-42679-[Sb(mP4)]

-8.19505

-8.19492

icsd-52412-[Sc]

-8.19505

-8.19492

icsd-157920-[IrV]

-8.19505

-8.19454

icsd-31829-[Graphite(3R)]

-8.19504

-8.19462

icsd-97742-[Sb2Te3]

-8.19504

-8.19535

icsd-109012-[Li(cI16)]

-8.19502

-8.19777

icsd-31692-[Pu(mP16)]

-8.19502

-8.19498

icsd-105489-[FeB]

-8.195

-8.19778

icsd-76166-[U(beta)-CrFe]

-8.19391

-8.19558

icsd-76041-[U(beta)]

-8.1939

-8.19558

icsd-280872-[Ta(tP30)]

-8.1936

-8.19557

icsd-108326-[Cr3Si]

-8.16892

-8.16885

icsd-30606-[Se(beta)]

-8.11045

-8.10936

icsd-43058-[Mn(alpha)-Mn(cI58)]

-8.10773

-8.10881

icsd-173517-[Ge(HP)]

-8.08139

-8.08174

icsd-57192-[Cs(tP8)]

-8.06504

-8.06575

icsd-248474-[Pu(oF8)]

-8.06316

-8.06342

icsd-52501-[Te(mP4)]

-8.05745

-8.05913

icsd-189786-[Si(oS16)]

-8.05737

-8.05934

icsd-642937-[Mn(cP20)]

-8.05251

-8.05235

icsd-653797-[Pu(mS34)]

-8.04348

-8.04289

icsd-165725-[Co(tP28)]

-8.03933

-8.04027

icsd-168172-[I(Immm)]

-8.03174

-8.02993

icsd-639810-[In]

-8.03174

-8.02993

icsd-2091-[Se3S5]

-8.01482

-8.01768

icsd-31170-[C(P63mc)]

-7.99756

-7.99713

icsd-182587-[Nickeline-NiAs]

-7.99755

-7.99711

icsd-653381-[U]

-7.99068

-7.9911

icsd-193439-[Graphite(2H)]

-7.9807

-7.98233

icsd-56897-[SmNiSb]

-7.97462

-7.97423

icsd-187431-[CaHg2]

-7.97462

-7.97423

icsd-108682-[Pr(hP6)]

-7.94826

-7.95024

icsd-653045-[Se(gamma)]

-7.9475

-7.94773

icsd-52914-[ccp-Cu]

-7.94651

-7.94748

icsd-236858-[O8]

-7.9465

-7.94764

icsd-616526-[As]

-7.9465

-7.94707

icsd-104296-[Hg(LT)]

-7.9465

-7.94908

icsd-248500-[O2(mS4)]

-7.94409

-7.94525

icsd-52916-[La]

-7.93524

-7.93645

icsd-161381-[K(HP)]

-7.93523

-7.93643

icsd-652633-[Sm]

-7.92065

-7.92078

icsd-652876-[hcp-Mg]

-7.90757

-7.91059

icsd-245956-[Ge]

-7.89929

-7.90267

icsd-26482-[N2(cP8)]

-7.8702

-7.87042

icsd-27249-[CO]

-7.8702

-7.87042

icsd-609832-[P(black)]

-7.79011

-7.79054

icsd-37090-[S6]

-7.74637

-7.75127

icsd-43251-[S8(Fddd)]

-7.72189

-7.72214

icsd-24892-[N2]

-7.67585

-7.67584

icsd-165132-[B28]

-7.67533

-7.67818

icsd-189460-[MnP]

-7.59197

-7.59208

icsd-644520-[N2(epsilon)]

-7.58834

-7.58784

icsd-43539-[Ga(Cmcm)]

-7.53391

-7.53401

icsd-162242-[Ca(III)]

-7.51104

-7.51311

icsd-109035-[Ca.15Sn.85]

-7.51104

-7.5153

icsd-162256-[Ga]

-7.51103

-7.51246

icsd-109018-[Cs(HP)]

-7.50415

-7.50813

icsd-109028-[Bi(I4/mcm)]

-7.48763

-7.48865

icsd-189436-[B(tP50)]

-7.46503

-7.46656

icsd-653719-[Bi]

-7.45029

-7.44811

icsd-236662-[Sn]

-7.44387

-7.44365

icsd-56503-[GaSb]

-7.44387

-7.44366

icsd-62747-[B(hR12)]

-7.42989

-7.43125

icsd-43211-[Po(alpha)]

-7.08813

-7.09108

icsd-181082-[C(P1)]

-7.08813

-7.09108

icsd-109027-[Sr(HP)]

-7.08813

-7.09106

icsd-188336-[(Ca8)xCa2]

-7.08813

-7.09109

icsd-181908-[Si(I4/mmm)]

-7.08813

-7.09109

icsd-182732-[BN(P1)]

-7.08813

-7.09108

icsd-26463-[S12]

-6.95965

-6.96313

icsd-28540-[H2]

-6.53767

-6.53811

icsd-88820-[Si(HP)]

-6.24535

-6.24547

icsd-245950-[Ge(cF136)]

-6.03053

-6.03127

icsd-185973-[C3N2]

-5.68858

-5.69547

icsd-30101-[Wurtzite-ZnS(2H)]

-5.36233

-5.36089

icsd-167204-[Ge(hP8)]

-5.34693

-5.34739

icsd-41979-[Diamond-C(cF8)]

-5.32626

-5.32682

icsd-88815-[Graphite(oS16)]

-5.25855

-5.26101

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.1709

3.3071

3.3071

3.3071

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

77.4779

5.2553

5.2553

2.8054

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.1709

3.3071

3.3071

3.3071

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

167.1356

2.9021

2.9021

22.9139

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

147.6636

2.7564

5.4613

9.8093

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

221.2098

6.0479

6.0479

6.0479

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.3065

2.7282

2.7282

2.7282

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

74.5209

4.2082

4.2082

4.2082

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.1709

3.3071

3.3071

3.3071

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.1709

3.3071

3.3071

3.3071

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

275.0

172.3

172.3

0.0

0.0

0.0

172.3

275.0

172.3

0.0

0.0

0.0

172.3

172.3

275.0

0.0

0.0

0.0

0.0

0.0

0.0

64.1

0.0

0.0

0.0

0.0

0.0

0.0

64.1

0.0

0.0

0.0

0.0

0.0

0.0

64.1
Elastic constants [Sn]

1

2

3

4

5

6

314.0

76.3

108.6

0.0

0.0

0.0

76.3

314.0

108.6

0.0

0.0

0.0

108.6

108.6

304.3

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

290.8

156.4

172.3

0.0

0.0

0.0

156.4

290.8

172.3

0.0

0.0

0.0

172.3

172.3

275.0

0.0

0.0

0.0

0.0

0.0

0.0

63.8

0.0

0.0

0.0

0.0

0.0

0.0

63.8

0.0

0.0

0.0

0.0

0.0

0.0

52.1
Elastic constants [Sm]

1

2

3

4

5

6

233.8

215.0

160.4

12.6

0.0

0.0

215.0

233.8

160.4

0.0

0.0

0.0

160.4

160.4

231.6

0.0

0.0

0.0

12.6

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

12.4

0.0

0.0

0.0

0.0

12.4

8.2
Elastic constants [La]

1

2

3

4

5

6

305.9

153.8

138.0

0.0

0.0

0.0

153.8

271.9

183.4

0.0

0.0

0.0

138.0

183.4

251.9

0.0

0.0

0.0

0.0

0.0

0.0

54.3

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 [diamond]

1

2

3

4

5

6

0.0

114.1

114.1

0.0

0.0

0.0

114.1

0.0

114.1

0.0

0.0

0.0

114.1

114.1

0.0

0.0

0.0

0.0

0.0

0.0

0.0

25.8

0.0

0.0

0.0

0.0

0.0

0.0

25.8

0.0

0.0

0.0

0.0

0.0

0.0

25.8
Elastic constants [sc]

1

2

3

4

5

6

309.4

59.6

59.6

0.0

0.0

0.0

59.6

309.4

59.6

0.0

0.0

0.0

59.6

59.6

309.4

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 [fcc]

1

2

3

4

5

6

111.2

250.2

250.2

0.0

0.0

0.0

250.2

111.2

250.2

0.0

0.0

0.0

250.2

250.2

111.2

0.0

0.0

0.0

0.0

0.0

0.0

42.9

0.0

0.0

0.0

0.0

0.0

0.0

42.9

0.0

0.0

0.0

0.0

0.0

0.0

42.9
Elastic constants [bcc]

1

2

3

4

5

6

275.0

172.3

172.3

0.0

0.0

0.0

172.3

275.0

172.3

0.0

0.0

0.0

172.3

172.3

275.0

0.0

0.0

0.0

0.0

0.0

0.0

64.1

0.0

0.0

0.0

0.0

0.0

0.0

64.1

0.0

0.0

0.0

0.0

0.0

0.0

64.1
Elastic constants [hcp]

1

2

3

4

5

6

275.0

172.3

172.3

0.0

0.0

0.0

172.3

290.8

156.4

0.0

0.0

0.0

172.3

156.4

290.8

0.0

0.0

0.0

0.0

0.0

0.0

52.1

0.0

0.0

0.0

0.0

0.0

0.0

63.7

0.0

0.0

0.0

0.0

0.0

0.0

63.7