polymlp-00192 (Cr-2024-06-05)

Energy distribution

../../../../_images/distribution2378.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred203.png

Equation of state

../../../../_images/polymlp_eos203.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep203.png

Phonon density of states

../../../../_images/polymlp_phonon_dos203.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-648333-[Pa]

-4.05602

-4.05607

icsd-652876-[hcp-Mg]

-4.05602

-4.05615

icsd-109012-[Li(cI16)]

-4.05602

-4.05121

icsd-31829-[Graphite(3R)]

-4.05602

-4.0569

icsd-157920-[IrV]

-4.05602

-4.05607

icsd-246446-[Bi(III)]

-4.05602

-4.05608

icsd-97742-[Sb2Te3]

-4.05602

-4.05665

icsd-656457-[Po(hR1)]

-4.05602

-4.05689

icsd-236858-[O8]

-4.05602

-4.05618

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

-4.05602

-4.0564

icsd-31692-[Pu(mP16)]

-4.05602

-4.05663

icsd-76156-[bcc-W]

-4.05602

-4.05608

icsd-52412-[Sc]

-4.05602

-4.05614

icsd-43216-[Sn(tI2)]

-4.05601

-4.05608

icsd-182587-[Nickeline-NiAs]

-4.05601

-4.05615

icsd-105489-[FeB]

-4.056

-4.05123

icsd-644520-[N2(epsilon)]

-4.056

-4.05688

icsd-108326-[Cr3Si]

-3.99301

-3.99096

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

-3.92723

-3.92823

icsd-280872-[Ta(tP30)]

-3.92723

-3.92823

icsd-76041-[U(beta)]

-3.92722

-3.92825

icsd-30606-[Se(beta)]

-3.91663

-3.92544

icsd-57192-[Cs(tP8)]

-3.86772

-3.86667

icsd-248474-[Pu(oF8)]

-3.86503

-3.8688

icsd-189786-[Si(oS16)]

-3.86452

-3.86853

icsd-52501-[Te(mP4)]

-3.86445

-3.86779

icsd-2091-[Se3S5]

-3.85749

-3.85809

icsd-653797-[Pu(mS34)]

-3.84168

-3.84792

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

-3.83374

-3.83455

icsd-165725-[Co(tP28)]

-3.82008

-3.82303

icsd-639810-[In]

-3.79896

-3.79807

icsd-168172-[I(Immm)]

-3.79896

-3.79807

icsd-194468-[I2]

-3.79895

-3.79874

icsd-52916-[La]

-3.78963

-3.79435

icsd-642937-[Mn(cP20)]

-3.78561

-3.78767

icsd-26482-[N2(cP8)]

-3.77278

-3.77553

icsd-27249-[CO]

-3.77276

-3.77552

icsd-653381-[U]

-3.7575

-3.74786

icsd-187431-[CaHg2]

-3.7256

-3.72479

icsd-56897-[SmNiSb]

-3.72559

-3.7248

icsd-104296-[Hg(LT)]

-3.71803

-3.71431

icsd-15535-[O2(hR2)]

-3.71803

-3.7187

icsd-108682-[Pr(hP6)]

-3.71801

-3.71432

icsd-248500-[O2(mS4)]

-3.71791

-3.71865

icsd-616526-[As]

-3.66973

-3.66891

icsd-161381-[K(HP)]

-3.66348

-3.66299

icsd-52914-[ccp-Cu]

-3.66142

-3.66062

icsd-652633-[Sm]

-3.65987

-3.65982

icsd-37090-[S6]

-3.6362

-3.63625

icsd-165132-[B28]

-3.60979

-3.61537

icsd-609832-[P(black)]

-3.58931

-3.59171

icsd-245956-[Ge]

-3.56615

-3.57079

icsd-43251-[S8(Fddd)]

-3.54398

-3.54649

icsd-24892-[N2]

-3.48261

-3.48414

icsd-189460-[MnP]

-3.46383

-3.46586

icsd-173517-[Ge(HP)]

-3.44361

-3.45277

icsd-26463-[S12]

-3.42066

-3.42195

icsd-42679-[Sb(mP4)]

-3.36524

-3.36984

icsd-43539-[Ga(Cmcm)]

-3.35756

-3.35361

icsd-653719-[Bi]

-3.35415

-3.35714

icsd-56503-[GaSb]

-3.35166

-3.35101

icsd-236662-[Sn]

-3.35166

-3.35102

icsd-162242-[Ca(III)]

-3.35085

-3.35304

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

-3.34385

-3.34505

icsd-109018-[Cs(HP)]

-3.34368

-3.3447

icsd-189436-[B(tP50)]

-3.32555

-3.32923

icsd-162256-[Ga]

-3.27526

-3.27632

icsd-28540-[H2]

-3.2221

-3.22226

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

-3.1608

-3.15997

icsd-88815-[Graphite(oS16)]

-3.16079

-3.15998

icsd-188336-[(Ca8)xCa2]

-3.16078

-3.15997

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

-3.10225

-3.10267

icsd-653045-[Se(gamma)]

-3.07002

-3.06925

icsd-182732-[BN(P1)]

-3.07001

-3.06822

icsd-193439-[Graphite(2H)]

-3.06474

-3.06602

icsd-31170-[C(P63mc)]

-3.06474

-3.06602

icsd-62747-[B(hR12)]

-3.04331

-3.04534

icsd-88820-[Si(HP)]

-2.64138

-2.64111

icsd-167204-[Ge(hP8)]

-2.01399

-2.00991

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

-1.96787

-1.96716

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

-1.94255

-1.94573

icsd-185973-[C3N2]

-1.66223

-1.67249

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

22.7795

2.8347

2.8347

2.8347

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

48.4823

4.4648

4.4648

2.4321

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

22.7795

2.8347

2.8347

2.8347

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

105.658

2.4821

2.4821

19.8037

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

93.062

2.2974

4.8932

8.2782

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

127.5207

5.0334

5.0334

5.0334

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

46.909

3.6065

3.6065

3.6065

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

22.7795

2.8347

2.8347

2.8347

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

22.7795

2.8347

2.8347

2.8347

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

521.0

148.0

148.0

0.0

0.0

0.0

148.0

521.0

148.0

0.0

0.0

0.0

148.0

148.0

521.0

0.0

0.0

0.0

0.0

0.0

0.0

99.1

0.0

0.0

0.0

0.0

0.0

0.0

99.1

0.0

0.0

0.0

0.0

0.0

0.0

99.1
Elastic constants [Sn]

1

2

3

4

5

6

335.7

123.6

156.0

0.0

0.0

0.0

123.6

335.7

156.0

0.0

0.0

0.0

156.0

156.0

297.2

0.0

0.0

0.0

0.0

0.0

0.0

30.7

0.0

0.0

0.0

0.0

0.0

0.0

30.7

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

437.1

234.6

148.0

0.0

0.0

0.0

234.6

437.1

148.0

0.0

0.0

0.0

148.0

148.0

521.0

0.0

0.0

0.0

0.0

0.0

0.0

99.9

0.0

0.0

0.0

0.0

0.0

0.0

99.9

0.0

0.0

0.0

0.0

0.0

0.0

188.2
Elastic constants [Sm]

1

2

3

4

5

6

205.0

420.2

174.5

6.2

0.0

0.0

420.2

205.0

174.5

0.0

0.0

0.0

174.5

174.5

307.3

0.0

0.0

0.0

6.2

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

6.5

0.0

0.0

0.0

0.0

6.5

0.0
Elastic constants [La]

1

2

3

4

5

6

494.1

152.7

239.2

0.0

0.0

0.0

152.7

349.6

207.7

0.0

0.0

0.0

239.2

207.7

366.1

0.0

0.0

0.0

0.0

0.0

0.0

70.1

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

12.3
Elastic constants [diamond]

1

2

3

4

5

6

28.0

127.3

127.3

0.0

0.0

0.0

127.3

28.0

127.3

0.0

0.0

0.0

127.3

127.3

28.0

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 [fcc]

1

2

3

4

5

6

28.7

300.9

300.9

0.0

0.0

0.0

300.9

28.7

300.9

0.0

0.0

0.0

300.9

300.9

28.7

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 [bcc]

1

2

3

4

5

6

521.0

148.0

148.0

0.0

0.0

0.0

148.0

521.0

148.0

0.0

0.0

0.0

148.0

148.0

521.0

0.0

0.0

0.0

0.0

0.0

0.0

99.1

0.0

0.0

0.0

0.0

0.0

0.0

99.1

0.0

0.0

0.0

0.0

0.0

0.0

99.1
Elastic constants [hcp]

1

2

3

4

5

6

521.0

148.0

148.0

0.0

0.0

0.0

148.0

437.1

234.6

0.0

0.0

0.0

148.0

234.6

437.1

0.0

0.0

0.0

0.0

0.0

0.0

188.2

0.0

0.0

0.0

0.0

0.0

0.0

99.9

0.0

0.0

0.0

0.0

0.0

0.0

99.9