polymlp-00070 (Ta-2024-07-19)

Energy distribution

../../../../_images/distribution2744.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred569.png

Equation of state

../../../../_images/polymlp_eos569.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep569.png

Phonon density of states

../../../../_images/polymlp_phonon_dos569.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-656457-[Po(hR1)]

-8.19475

-8.19484

icsd-76156-[bcc-W]

-8.19475

-8.19484

icsd-246446-[Bi(III)]

-8.19475

-8.19484

icsd-648333-[Pa]

-8.19475

-8.19484

icsd-43216-[Sn(tI2)]

-8.19475

-8.19484

icsd-42679-[Sb(mP4)]

-8.19475

-8.19492

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

-8.19475

-8.19491

icsd-194468-[I2]

-8.19475

-8.19513

icsd-52412-[Sc]

-8.19475

-8.19492

icsd-157920-[IrV]

-8.19475

-8.19454

icsd-31829-[Graphite(3R)]

-8.19475

-8.19462

icsd-97742-[Sb2Te3]

-8.19474

-8.19535

icsd-109012-[Li(cI16)]

-8.19473

-8.19777

icsd-31692-[Pu(mP16)]

-8.19472

-8.19498

icsd-105489-[FeB]

-8.19472

-8.19778

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

-8.18889

-8.19558

icsd-76041-[U(beta)]

-8.18888

-8.19558

icsd-280872-[Ta(tP30)]

-8.1885

-8.19557

icsd-108326-[Cr3Si]

-8.16951

-8.16885

icsd-30606-[Se(beta)]

-8.11165

-8.10936

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

-8.10496

-8.10881

icsd-173517-[Ge(HP)]

-8.08262

-8.08174

icsd-248474-[Pu(oF8)]

-8.0669

-8.06342

icsd-642937-[Mn(cP20)]

-8.06423

-8.05235

icsd-57192-[Cs(tP8)]

-8.06183

-8.06575

icsd-52501-[Te(mP4)]

-8.05577

-8.05913

icsd-189786-[Si(oS16)]

-8.05569

-8.05934

icsd-653797-[Pu(mS34)]

-8.04209

-8.04289

icsd-165725-[Co(tP28)]

-8.03288

-8.04027

icsd-168172-[I(Immm)]

-8.03158

-8.02993

icsd-639810-[In]

-8.03158

-8.02993

icsd-2091-[Se3S5]

-8.01063

-8.01768

icsd-31170-[C(P63mc)]

-7.99926

-7.99713

icsd-182587-[Nickeline-NiAs]

-7.99918

-7.99711

icsd-653381-[U]

-7.98724

-7.9911

icsd-193439-[Graphite(2H)]

-7.97827

-7.98233

icsd-56897-[SmNiSb]

-7.9726

-7.97423

icsd-187431-[CaHg2]

-7.9726

-7.97423

icsd-108682-[Pr(hP6)]

-7.94782

-7.95024

icsd-653045-[Se(gamma)]

-7.94763

-7.94773

icsd-52914-[ccp-Cu]

-7.94719

-7.94748

icsd-236858-[O8]

-7.94718

-7.94764

icsd-104296-[Hg(LT)]

-7.94718

-7.94908

icsd-616526-[As]

-7.94718

-7.94707

icsd-248500-[O2(mS4)]

-7.94631

-7.94525

icsd-161381-[K(HP)]

-7.93148

-7.93643

icsd-52916-[La]

-7.93148

-7.93645

icsd-652633-[Sm]

-7.92056

-7.92078

icsd-652876-[hcp-Mg]

-7.91057

-7.91059

icsd-245956-[Ge]

-7.88888

-7.90267

icsd-26482-[N2(cP8)]

-7.87043

-7.87042

icsd-27249-[CO]

-7.87043

-7.87042

icsd-609832-[P(black)]

-7.78959

-7.79054

icsd-37090-[S6]

-7.74032

-7.75127

icsd-43251-[S8(Fddd)]

-7.72215

-7.72214

icsd-24892-[N2]

-7.67472

-7.67584

icsd-165132-[B28]

-7.67284

-7.67818

icsd-189460-[MnP]

-7.59014

-7.59208

icsd-644520-[N2(epsilon)]

-7.58491

-7.58784

icsd-43539-[Ga(Cmcm)]

-7.53486

-7.53401

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

-7.51143

-7.5153

icsd-162242-[Ca(III)]

-7.51142

-7.51311

icsd-162256-[Ga]

-7.51142

-7.51246

icsd-109018-[Cs(HP)]

-7.49971

-7.50813

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

-7.48591

-7.48865

icsd-189436-[B(tP50)]

-7.46437

-7.46656

icsd-653719-[Bi]

-7.4494

-7.44811

icsd-56503-[GaSb]

-7.44838

-7.44366

icsd-236662-[Sn]

-7.44838

-7.44365

icsd-62747-[B(hR12)]

-7.42735

-7.43125

icsd-43211-[Po(alpha)]

-7.08875

-7.09108

icsd-181082-[C(P1)]

-7.08875

-7.09108

icsd-109027-[Sr(HP)]

-7.08875

-7.09106

icsd-188336-[(Ca8)xCa2]

-7.08874

-7.09109

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

-7.08874

-7.09109

icsd-182732-[BN(P1)]

-7.08874

-7.09108

icsd-26463-[S12]

-6.95417

-6.96313

icsd-28540-[H2]

-6.53652

-6.53811

icsd-88820-[Si(HP)]

-6.24584

-6.24547

icsd-245950-[Ge(cF136)]

-6.02918

-6.03127

icsd-185973-[C3N2]

-5.69612

-5.69547

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

-5.36099

-5.36089

icsd-167204-[Ge(hP8)]

-5.34939

-5.34739

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

-5.32495

-5.32682

icsd-88815-[Graphite(oS16)]

-5.25606

-5.26101

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.1814

3.3075

3.3075

3.3075

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

77.4102

5.2531

5.2531

2.8053

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

19.4772

2.8757

2.8757

2.7197

90.0

90.0

120.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

167.1475

2.9065

2.9065

22.8477

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

147.8097

2.746

5.4825

9.8181

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

221.3723

6.0493

6.0493

6.0493

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.3103

2.7284

2.7284

2.7284

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

74.5286

4.2083

4.2083

4.2083

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.1814

3.3075

3.3075

3.3075

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.1814

3.3075

3.3075

3.3075

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

244.1

181.6

181.6

0.0

0.0

0.0

181.6

244.1

181.6

0.0

0.0

0.0

181.6

181.6

244.1

0.0

0.0

0.0

0.0

0.0

0.0

48.8

0.0

0.0

0.0

0.0

0.0

0.0

48.8

0.0

0.0

0.0

0.0

0.0

0.0

48.8
Elastic constants [Sn]

1

2

3

4

5

6

320.9

54.6

104.1

0.0

0.0

0.0

54.6

320.9

104.1

0.0

0.0

0.0

104.1

104.1

365.5

0.0

0.0

0.0

0.0

0.0

0.0

20.7

0.0

0.0

0.0

0.0

0.0

0.0

20.7

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

297.1

49.9

236.9

0.0

0.0

0.0

49.9

418.7

49.9

0.0

0.0

0.0

236.9

49.9

297.1

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

30.2

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

201.7

220.9

178.4

14.7

0.0

0.0

220.9

201.7

178.4

0.0

0.0

0.0

178.4

178.4

278.0

0.2

0.0

0.0

14.7

0.0

0.2

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

14.6

0.0

0.0

0.0

0.0

14.6

0.0
Elastic constants [La]

1

2

3

4

5

6

298.3

147.0

141.5

0.0

0.0

0.0

147.0

261.1

185.8

0.0

0.0

0.0

141.5

185.8

274.0

0.0

0.0

0.0

0.0

0.0

0.0

42.1

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

113.4

113.4

0.0

0.0

0.0

113.4

0.0

113.4

0.0

0.0

0.0

113.4

113.4

0.0

0.0

0.0

0.0

0.0

0.0

0.0

13.4

0.0

0.0

0.0

0.0

0.0

0.0

13.4

0.0

0.0

0.0

0.0

0.0

0.0

13.4
Elastic constants [sc]

1

2

3

4

5

6

389.3

62.9

62.9

0.0

0.0

0.0

62.9

389.3

62.9

0.0

0.0

0.0

62.9

62.9

389.3

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 [fcc]

1

2

3

4

5

6

90.1

258.4

258.4

0.0

0.0

0.0

258.4

90.1

258.4

0.0

0.0

0.0

258.4

258.4

90.1

0.0

0.0

0.0

0.0

0.0

0.0

20.8

0.0

0.0

0.0

0.0

0.0

0.0

20.8

0.0

0.0

0.0

0.0

0.0

0.0

20.8
Elastic constants [bcc]

1

2

3

4

5

6

244.1

181.6

181.6

0.0

0.0

0.0

181.6

244.1

181.6

0.0

0.0

0.0

181.6

181.6

244.1

0.0

0.0

0.0

0.0

0.0

0.0

48.8

0.0

0.0

0.0

0.0

0.0

0.0

48.8

0.0

0.0

0.0

0.0

0.0

0.0

48.8
Elastic constants [hcp]

1

2

3

4

5

6

244.1

181.6

181.6

0.0

0.0

0.0

181.6

261.1

164.6

0.0

0.0

0.0

181.6

164.6

261.1

0.0

0.0

0.0

0.0

0.0

0.0

31.3

0.0

0.0

0.0

0.0

0.0

0.0

48.4

0.0

0.0

0.0

0.0

0.0

0.0

48.4