polymlp-00097-hybrid-0003 (Nb-2024-06-11-hybrid)

Energy distribution

../../../../_images/distribution2593.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred418.png

Equation of state

../../../../_images/polymlp_eos418.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep418.png

Phonon density of states

../../../../_images/polymlp_phonon_dos418.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

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

-6.92728

-6.92643

icsd-97742-[Sb2Te3]

-6.92725

-6.92593

icsd-31829-[Graphite(3R)]

-6.92724

-6.92661

icsd-76156-[bcc-W]

-6.92724

-6.92575

icsd-246446-[Bi(III)]

-6.92724

-6.92576

icsd-656457-[Po(hR1)]

-6.92724

-6.92619

icsd-648333-[Pa]

-6.92724

-6.92576

icsd-31692-[Pu(mP16)]

-6.92724

-6.92655

icsd-161381-[K(HP)]

-6.92724

-6.92632

icsd-236858-[O8]

-6.92724

-6.92642

icsd-157920-[IrV]

-6.92724

-6.92648

icsd-2091-[Se3S5]

-6.92723

-6.92646

icsd-43216-[Sn(tI2)]

-6.92723

-6.92575

icsd-52412-[Sc]

-6.92723

-6.92617

icsd-644520-[N2(epsilon)]

-6.92723

-6.92665

icsd-194468-[I2]

-6.92721

-6.92632

icsd-109012-[Li(cI16)]

-6.92706

-6.93392

icsd-105489-[FeB]

-6.92704

-6.93372

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

-6.83851

-6.84531

icsd-76041-[U(beta)]

-6.83847

-6.84536

icsd-280872-[Ta(tP30)]

-6.83841

-6.84526

icsd-108326-[Cr3Si]

-6.82738

-6.82297

icsd-30606-[Se(beta)]

-6.81165

-6.81572

icsd-57192-[Cs(tP8)]

-6.80366

-6.81179

icsd-52501-[Te(mP4)]

-6.79775

-6.80081

icsd-189786-[Si(oS16)]

-6.79765

-6.80082

icsd-248474-[Pu(oF8)]

-6.7858

-6.78252

icsd-639810-[In]

-6.78438

-6.78491

icsd-168172-[I(Immm)]

-6.78438

-6.78491

icsd-248500-[O2(mS4)]

-6.78436

-6.78464

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

-6.76139

-6.76221

icsd-653797-[Pu(mS34)]

-6.74636

-6.74448

icsd-52916-[La]

-6.74131

-6.73625

icsd-189460-[MnP]

-6.73086

-6.73253

icsd-653381-[U]

-6.73085

-6.73328

icsd-31170-[C(P63mc)]

-6.72789

-6.73036

icsd-56897-[SmNiSb]

-6.72669

-6.72747

icsd-187431-[CaHg2]

-6.72669

-6.72747

icsd-642937-[Mn(cP20)]

-6.71788

-6.7157

icsd-165725-[Co(tP28)]

-6.71733

-6.72228

icsd-653045-[Se(gamma)]

-6.66406

-6.66126

icsd-616526-[As]

-6.66406

-6.66128

icsd-108682-[Pr(hP6)]

-6.66377

-6.66768

icsd-104296-[Hg(LT)]

-6.66377

-6.6677

icsd-182587-[Nickeline-NiAs]

-6.65173

-6.64561

icsd-652633-[Sm]

-6.63821

-6.63769

icsd-652876-[hcp-Mg]

-6.63798

-6.63255

icsd-26482-[N2(cP8)]

-6.62636

-6.62701

icsd-27249-[CO]

-6.62627

-6.62709

icsd-245956-[Ge]

-6.61615

-6.6244

icsd-52914-[ccp-Cu]

-6.60841

-6.60716

icsd-193439-[Graphite(2H)]

-6.60363

-6.60586

icsd-609832-[P(black)]

-6.58689

-6.58687

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

-6.58687

-6.58691

icsd-24892-[N2]

-6.58682

-6.58691

icsd-26463-[S12]

-6.57856

-6.5887

icsd-188336-[(Ca8)xCa2]

-6.5491

-6.55045

icsd-43539-[Ga(Cmcm)]

-6.53635

-6.53741

icsd-37090-[S6]

-6.5175

-6.52462

icsd-43251-[S8(Fddd)]

-6.50065

-6.50048

icsd-173517-[Ge(HP)]

-6.4824

-6.47601

icsd-189436-[B(tP50)]

-6.44533

-6.4441

icsd-165132-[B28]

-6.43529

-6.44663

icsd-28540-[H2]

-6.36131

-6.3587

icsd-236662-[Sn]

-6.33196

-6.32878

icsd-56503-[GaSb]

-6.33195

-6.32883

icsd-653719-[Bi]

-6.33183

-6.3288

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

-6.31447

-6.31696

icsd-162242-[Ca(III)]

-6.31446

-6.31791

icsd-109018-[Cs(HP)]

-6.28541

-6.29378

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

-6.28294

-6.28168

icsd-162256-[Ga]

-6.24398

-6.24588

icsd-43211-[Po(alpha)]

-5.94665

-5.9507

icsd-88815-[Graphite(oS16)]

-5.94665

-5.94859

icsd-109027-[Sr(HP)]

-5.94665

-5.95069

icsd-181082-[C(P1)]

-5.94665

-5.9507

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

-5.94664

-5.9507

icsd-182732-[BN(P1)]

-5.94664

-5.9507

icsd-62747-[B(hR12)]

-5.93729

-5.93846

icsd-245950-[Ge(cF136)]

-5.67528

-5.67508

icsd-185973-[C3N2]

-5.56568

-5.56378

icsd-167204-[Ge(hP8)]

-4.39185

-4.39063

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

-4.38916

-4.38998

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.51

3.3174

3.3174

3.3174

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

77.4508

5.218

5.218

2.8445

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

77.4508

5.218

5.218

2.8445

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

169.0763

2.8734

2.8734

23.6456

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

149.4497

2.7008

5.6149

9.855

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

210.6121

5.9497

5.9497

5.9497

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.3051

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

75.5079

4.2267

4.2267

4.2267

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.51

3.3174

3.3174

3.3174

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

72.981

3.3186

4.5615

4.8211

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

236.7

143.5

143.5

0.0

0.0

0.0

143.5

236.7

143.5

0.0

0.0

0.0

143.5

143.5

236.7

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 [Sn]

1

2

3

4

5

6

256.2

56.2

112.5

0.0

0.0

0.0

56.2

256.2

112.5

0.0

0.0

0.0

112.5

112.5

330.2

0.0

0.0

0.0

0.0

0.0

0.0

44.9

0.0

0.0

0.0

0.0

0.0

0.0

44.9

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

242.9

69.1

142.8

0.0

3.2

0.0

69.1

256.2

99.6

0.0

0.0

0.0

142.8

99.6

282.9

0.0

0.0

0.0

0.0

0.0

0.0

19.5

0.0

0.0

3.2

0.0

0.0

0.0

75.9

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

126.2

232.5

111.5

8.1

0.0

0.0

232.5

126.2

111.5

0.0

0.0

0.0

111.5

111.5

275.9

0.0

0.0

0.0

8.1

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

8.1

0.0

0.0

0.0

0.0

8.1

0.0
Elastic constants [La]

1

2

3

4

5

6

305.3

96.2

123.9

0.0

0.0

0.0

96.2

235.0

166.3

0.0

0.0

0.0

123.9

166.3

218.7

0.0

0.0

0.0

0.0

0.0

0.0

42.4

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
Elastic constants [diamond]

1

2

3

4

5

6

9.9

101.3

101.3

0.0

0.0

0.0

101.3

9.9

101.3

0.0

0.0

0.0

101.3

101.3

9.9

0.0

0.0

0.0

0.0

0.0

0.0

13.3

0.0

0.0

0.0

0.0

0.0

0.0

13.3

0.0

0.0

0.0

0.0

0.0

0.0

13.3
Elastic constants [sc]

1

2

3

4

5

6

326.5

51.7

51.7

0.0

0.0

0.0

51.7

326.5

51.7

0.0

0.0

0.0

51.7

51.7

326.5

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

26.0

241.6

241.6

0.0

0.0

0.0

241.6

26.0

241.6

0.0

0.0

0.0

241.6

241.6

26.0

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

0.0
Elastic constants [bcc]

1

2

3

4

5

6

236.7

143.5

143.5

0.0

0.0

0.0

143.5

236.7

143.5

0.0

0.0

0.0

143.5

143.5

236.7

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 [hcp]

1

2

3

4

5

6

239.4

143.0

144.6

0.0

0.0

0.0

143.0

201.4

183.4

0.0

0.0

0.0

144.6

183.4

216.0

0.0

0.0

0.0

0.0

0.0

0.0

50.6

0.0

0.0

0.0

0.0

0.0

0.0

8.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0