polymlp-00105 (Nb-2024-06-05)

Energy distribution

../../../../_images/distribution2589.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred414.png

Equation of state

../../../../_images/polymlp_eos414.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep414.png

Phonon density of states

../../../../_images/polymlp_phonon_dos414.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-76156-[bcc-W]

-6.92732

-6.92575

icsd-31829-[Graphite(3R)]

-6.92732

-6.92661

icsd-246446-[Bi(III)]

-6.92732

-6.92576

icsd-648333-[Pa]

-6.92732

-6.92576

icsd-97742-[Sb2Te3]

-6.92732

-6.92593

icsd-656457-[Po(hR1)]

-6.92732

-6.92619

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

-6.92732

-6.92643

icsd-161381-[K(HP)]

-6.92731

-6.92632

icsd-157920-[IrV]

-6.92731

-6.92648

icsd-31692-[Pu(mP16)]

-6.92731

-6.92655

icsd-2091-[Se3S5]

-6.92731

-6.92646

icsd-43216-[Sn(tI2)]

-6.92731

-6.92575

icsd-52412-[Sc]

-6.92731

-6.92617

icsd-236858-[O8]

-6.9273

-6.92642

icsd-644520-[N2(epsilon)]

-6.9273

-6.92665

icsd-194468-[I2]

-6.92729

-6.92632

icsd-109012-[Li(cI16)]

-6.92712

-6.93392

icsd-105489-[FeB]

-6.92709

-6.93372

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

-6.84282

-6.84531

icsd-76041-[U(beta)]

-6.8428

-6.84536

icsd-280872-[Ta(tP30)]

-6.84272

-6.84526

icsd-108326-[Cr3Si]

-6.82389

-6.82297

icsd-30606-[Se(beta)]

-6.81168

-6.81572

icsd-57192-[Cs(tP8)]

-6.80927

-6.81179

icsd-189786-[Si(oS16)]

-6.79964

-6.80082

icsd-52501-[Te(mP4)]

-6.79959

-6.80081

icsd-639810-[In]

-6.78412

-6.78491

icsd-168172-[I(Immm)]

-6.78411

-6.78491

icsd-248500-[O2(mS4)]

-6.78409

-6.78464

icsd-248474-[Pu(oF8)]

-6.78382

-6.78252

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

-6.7616

-6.76221

icsd-653797-[Pu(mS34)]

-6.74411

-6.74448

icsd-52916-[La]

-6.7402

-6.73625

icsd-189460-[MnP]

-6.73205

-6.73253

icsd-653381-[U]

-6.73204

-6.73328

icsd-31170-[C(P63mc)]

-6.72915

-6.73036

icsd-187431-[CaHg2]

-6.7269

-6.72747

icsd-56897-[SmNiSb]

-6.72689

-6.72747

icsd-165725-[Co(tP28)]

-6.72

-6.72228

icsd-642937-[Mn(cP20)]

-6.71637

-6.7157

icsd-653045-[Se(gamma)]

-6.6635

-6.66126

icsd-616526-[As]

-6.6635

-6.66128

icsd-108682-[Pr(hP6)]

-6.66323

-6.66768

icsd-104296-[Hg(LT)]

-6.66323

-6.6677

icsd-182587-[Nickeline-NiAs]

-6.6534

-6.64561

icsd-652633-[Sm]

-6.63754

-6.63769

icsd-652876-[hcp-Mg]

-6.63517

-6.63255

icsd-27249-[CO]

-6.62676

-6.62709

icsd-26482-[N2(cP8)]

-6.62673

-6.62701

icsd-245956-[Ge]

-6.62184

-6.6244

icsd-52914-[ccp-Cu]

-6.60833

-6.60716

icsd-193439-[Graphite(2H)]

-6.60642

-6.60586

icsd-609832-[P(black)]

-6.58701

-6.58687

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

-6.587

-6.58691

icsd-24892-[N2]

-6.58696

-6.58691

icsd-26463-[S12]

-6.58351

-6.5887

icsd-188336-[(Ca8)xCa2]

-6.55089

-6.55045

icsd-43539-[Ga(Cmcm)]

-6.5383

-6.53741

icsd-37090-[S6]

-6.52067

-6.52462

icsd-43251-[S8(Fddd)]

-6.50061

-6.50048

icsd-173517-[Ge(HP)]

-6.47712

-6.47601

icsd-189436-[B(tP50)]

-6.44418

-6.4441

icsd-165132-[B28]

-6.44051

-6.44663

icsd-28540-[H2]

-6.35919

-6.3587

icsd-236662-[Sn]

-6.33042

-6.32878

icsd-56503-[GaSb]

-6.33041

-6.32883

icsd-653719-[Bi]

-6.33031

-6.3288

icsd-162242-[Ca(III)]

-6.31407

-6.31791

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

-6.31407

-6.31696

icsd-109018-[Cs(HP)]

-6.28575

-6.29378

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

-6.28264

-6.28168

icsd-162256-[Ga]

-6.24454

-6.24588

icsd-43211-[Po(alpha)]

-5.9467

-5.9507

icsd-88815-[Graphite(oS16)]

-5.9467

-5.94859

icsd-109027-[Sr(HP)]

-5.94669

-5.95069

icsd-181082-[C(P1)]

-5.94669

-5.9507

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

-5.94669

-5.9507

icsd-182732-[BN(P1)]

-5.94669

-5.9507

icsd-62747-[B(hR12)]

-5.93847

-5.93846

icsd-245950-[Ge(cF136)]

-5.67506

-5.67508

icsd-185973-[C3N2]

-5.5631

-5.56378

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

-4.38959

-4.38998

icsd-167204-[Ge(hP8)]

-4.38854

-4.39063

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.5103

3.3175

3.3175

3.3175

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

77.4389

5.2168

5.2168

2.8455

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

77.4389

5.2168

5.2168

2.8455

90.0

90.0

90.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

149.636

2.7192

5.5713

9.8772

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

210.633

5.9499

5.9499

5.9499

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.3055

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

75.513

4.2268

4.2268

4.2268

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.5103

3.3175

3.3175

3.3175

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

243.6

155.3

155.3

0.0

0.0

0.0

155.3

243.6

155.3

0.0

0.0

0.0

155.3

155.3

243.6

0.0

0.0

0.0

0.0

0.0

0.0

1.5

0.0

0.0

0.0

0.0

0.0

0.0

1.5

0.0

0.0

0.0

0.0

0.0

0.0

1.5
Elastic constants [Sn]

1

2

3

4

5

6

270.6

84.0

118.9

0.0

0.0

0.0

84.0

270.6

118.9

0.0

0.0

0.0

118.9

118.9

277.2

0.0

0.0

0.0

0.0

0.0

0.0

33.3

0.0

0.0

0.0

0.0

0.0

0.0

33.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

241.9

92.0

149.1

0.0

17.7

0.0

92.0

270.6

110.9

0.0

0.0

0.0

149.1

110.9

245.4

0.0

0.0

0.0

0.0

0.0

0.0

8.6

0.0

0.0

17.7

0.0

0.0

0.0

64.5

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [La]

1

2

3

4

5

6

305.1

103.8

138.3

0.0

0.0

0.0

103.8

233.9

160.4

0.0

0.0

0.0

138.3

160.4

217.0

0.0

0.0

0.0

0.0

0.0

0.0

46.6

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

0.1

105.8

105.8

0.0

0.0

0.0

105.8

0.1

105.8

0.0

0.0

0.0

105.8

105.8

0.1

0.0

0.0

0.0

0.0

0.0

0.0

13.5

0.0

0.0

0.0

0.0

0.0

0.0

13.5

0.0

0.0

0.0

0.0

0.0

0.0

13.5
Elastic constants [sc]

1

2

3

4

5

6

333.9

59.0

59.0

0.0

0.0

0.0

59.0

333.9

59.0

0.0

0.0

0.0

59.0

59.0

333.9

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

14.6

230.4

230.4

0.0

0.0

0.0

230.4

14.6

230.4

0.0

0.0

0.0

230.4

230.4

14.6

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

243.6

155.3

155.3

0.0

0.0

0.0

155.3

243.6

155.3

0.0

0.0

0.0

155.3

155.3

243.6

0.0

0.0

0.0

0.0

0.0

0.0

1.5

0.0

0.0

0.0

0.0

0.0

0.0

1.5

0.0

0.0

0.0

0.0

0.0

0.0

1.5