polymlp-00076-hybrid-0002 (Cr-2024-06-06-hybrid)

Energy distribution

../../../../_images/distribution2382.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred207.png

Equation of state

../../../../_images/polymlp_eos207.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep207.png

Phonon density of states

../../../../_images/polymlp_phonon_dos207.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-31829-[Graphite(3R)]

-4.05586

-4.0569

icsd-652876-[hcp-Mg]

-4.05586

-4.05615

icsd-648333-[Pa]

-4.05586

-4.05607

icsd-246446-[Bi(III)]

-4.05586

-4.05608

icsd-109012-[Li(cI16)]

-4.05585

-4.05121

icsd-157920-[IrV]

-4.05585

-4.05607

icsd-236858-[O8]

-4.05585

-4.05618

icsd-76156-[bcc-W]

-4.05585

-4.05608

icsd-97742-[Sb2Te3]

-4.05585

-4.05665

icsd-43216-[Sn(tI2)]

-4.05585

-4.05608

icsd-656457-[Po(hR1)]

-4.05585

-4.05689

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

-4.05585

-4.0564

icsd-31692-[Pu(mP16)]

-4.05585

-4.05663

icsd-52412-[Sc]

-4.05585

-4.05614

icsd-182587-[Nickeline-NiAs]

-4.05584

-4.05615

icsd-105489-[FeB]

-4.05584

-4.05123

icsd-644520-[N2(epsilon)]

-4.05583

-4.05688

icsd-108326-[Cr3Si]

-3.99294

-3.99096

icsd-76041-[U(beta)]

-3.92929

-3.92825

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

-3.92924

-3.92823

icsd-280872-[Ta(tP30)]

-3.92924

-3.92823

icsd-30606-[Se(beta)]

-3.91494

-3.92544

icsd-57192-[Cs(tP8)]

-3.86957

-3.86667

icsd-248474-[Pu(oF8)]

-3.86444

-3.8688

icsd-189786-[Si(oS16)]

-3.86393

-3.86853

icsd-52501-[Te(mP4)]

-3.86384

-3.86779

icsd-2091-[Se3S5]

-3.85879

-3.85809

icsd-653797-[Pu(mS34)]

-3.83888

-3.84792

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

-3.83345

-3.83455

icsd-165725-[Co(tP28)]

-3.81888

-3.82303

icsd-639810-[In]

-3.79929

-3.79807

icsd-168172-[I(Immm)]

-3.79929

-3.79807

icsd-194468-[I2]

-3.79928

-3.79874

icsd-52916-[La]

-3.78684

-3.79435

icsd-642937-[Mn(cP20)]

-3.78335

-3.78767

icsd-27249-[CO]

-3.77239

-3.77552

icsd-26482-[N2(cP8)]

-3.77238

-3.77553

icsd-653381-[U]

-3.75971

-3.74786

icsd-187431-[CaHg2]

-3.72595

-3.72479

icsd-56897-[SmNiSb]

-3.72594

-3.7248

icsd-104296-[Hg(LT)]

-3.71729

-3.71431

icsd-15535-[O2(hR2)]

-3.71728

-3.7187

icsd-108682-[Pr(hP6)]

-3.71728

-3.71432

icsd-248500-[O2(mS4)]

-3.71717

-3.71865

icsd-616526-[As]

-3.67037

-3.66891

icsd-161381-[K(HP)]

-3.66394

-3.66299

icsd-52914-[ccp-Cu]

-3.66322

-3.66062

icsd-652633-[Sm]

-3.65941

-3.65982

icsd-37090-[S6]

-3.63653

-3.63625

icsd-165132-[B28]

-3.60855

-3.61537

icsd-609832-[P(black)]

-3.58861

-3.59171

icsd-245956-[Ge]

-3.56268

-3.57079

icsd-43251-[S8(Fddd)]

-3.5432

-3.54649

icsd-24892-[N2]

-3.48359

-3.48414

icsd-189460-[MnP]

-3.46343

-3.46586

icsd-173517-[Ge(HP)]

-3.43371

-3.45277

icsd-26463-[S12]

-3.41592

-3.42195

icsd-42679-[Sb(mP4)]

-3.36359

-3.36984

icsd-43539-[Ga(Cmcm)]

-3.35746

-3.35361

icsd-653719-[Bi]

-3.3532

-3.35714

icsd-56503-[GaSb]

-3.35134

-3.35101

icsd-236662-[Sn]

-3.35134

-3.35102

icsd-162242-[Ca(III)]

-3.35062

-3.35304

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

-3.34586

-3.34505

icsd-109018-[Cs(HP)]

-3.34214

-3.3447

icsd-189436-[B(tP50)]

-3.32457

-3.32923

icsd-162256-[Ga]

-3.27638

-3.27632

icsd-28540-[H2]

-3.22197

-3.22226

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

-3.16096

-3.15997

icsd-88815-[Graphite(oS16)]

-3.16096

-3.15998

icsd-188336-[(Ca8)xCa2]

-3.16096

-3.15997

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

-3.1022

-3.10267

icsd-653045-[Se(gamma)]

-3.07014

-3.06925

icsd-182732-[BN(P1)]

-3.07013

-3.06822

icsd-193439-[Graphite(2H)]

-3.06496

-3.06602

icsd-31170-[C(P63mc)]

-3.06496

-3.06602

icsd-62747-[B(hR12)]

-3.04243

-3.04534

icsd-88820-[Si(HP)]

-2.6418

-2.64111

icsd-167204-[Ge(hP8)]

-2.01565

-2.00991

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

-1.96986

-1.96716

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

-1.94212

-1.94573

icsd-185973-[C3N2]

-1.64767

-1.67249

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

22.784

2.8349

2.8349

2.8349

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

48.4542

4.4653

4.4653

2.4302

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

22.784

2.8349

2.8349

2.8349

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

105.7819

2.4827

2.4827

19.817

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

93.066

2.3077

4.901

8.2288

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

127.5961

5.0344

5.0344

5.0344

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

47.0066

3.609

3.609

3.609

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

22.784

2.8349

2.8349

2.8349

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

22.784

2.8349

2.8349

2.8349

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

502.5

153.4

153.4

0.0

0.0

0.0

153.4

502.5

153.4

0.0

0.0

0.0

153.4

153.4

502.5

0.0

0.0

0.0

0.0

0.0

0.0

100.0

0.0

0.0

0.0

0.0

0.0

0.0

100.0

0.0

0.0

0.0

0.0

0.0

0.0

100.0
Elastic constants [Sn]

1

2

3

4

5

6

359.4

150.6

157.9

0.0

0.0

0.0

150.6

359.4

157.9

0.0

0.0

0.0

157.9

157.9

279.9

0.0

0.0

0.0

0.0

0.0

0.0

35.3

0.0

0.0

0.0

0.0

0.0

0.0

35.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

428.0

227.9

153.4

0.0

0.0

0.0

227.9

428.0

153.4

0.0

0.0

0.0

153.4

153.4

502.5

0.0

0.0

0.0

0.0

0.0

0.0

98.7

0.0

0.0

0.0

0.0

0.0

0.0

98.7

0.0

0.0

0.0

0.0

0.0

0.0

175.6
Elastic constants [Sm]

1

2

3

4

5

6

210.3

447.1

206.2

12.8

0.0

0.0

447.1

209.3

206.2

0.0

0.0

0.0

206.2

206.2

331.6

0.1

0.0

0.0

12.8

0.0

0.1

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

12.8

0.0

0.0

0.0

0.0

12.8

0.0
Elastic constants [La]

1

2

3

4

5

6

459.7

155.4

213.0

0.0

0.0

0.0

155.4

352.0

199.5

0.0

0.0

0.0

213.0

199.5

339.3

0.0

0.0

0.0

0.0

0.0

0.0

62.5

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

3.4
Elastic constants [diamond]

1

2

3

4

5

6

58.8

142.0

142.0

0.0

0.0

0.0

142.0

58.8

142.0

0.0

0.0

0.0

142.0

142.0

58.8

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

68.4

322.1

322.1

0.0

0.0

0.0

322.1

68.4

322.1

0.0

0.0

0.0

322.1

322.1

68.4

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 [bcc]

1

2

3

4

5

6

502.5

153.4

153.4

0.0

0.0

0.0

153.4

502.5

153.4

0.0

0.0

0.0

153.4

153.4

502.5

0.0

0.0

0.0

0.0

0.0

0.0

100.0

0.0

0.0

0.0

0.0

0.0

0.0

100.0

0.0

0.0

0.0

0.0

0.0

0.0

100.0
Elastic constants [hcp]

1

2

3

4

5

6

502.5

153.4

153.4

0.0

0.0

0.0

153.4

428.0

227.9

0.0

0.0

0.0

153.4

227.9

428.0

0.0

0.0

0.0

0.0

0.0

0.0

175.6

0.0

0.0

0.0

0.0

0.0

0.0

98.7

0.0

0.0

0.0

0.0

0.0

0.0

98.7