polymlp-00069 (Cr-2024-06-05)

Energy distribution

../../../../_images/distribution2373.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred198.png

Equation of state

../../../../_images/polymlp_eos198.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep198.png

Phonon density of states

../../../../_images/polymlp_phonon_dos198.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-31829-[Graphite(3R)]

-4.05576

-4.0569

icsd-652876-[hcp-Mg]

-4.05576

-4.05615

icsd-246446-[Bi(III)]

-4.05576

-4.05608

icsd-648333-[Pa]

-4.05576

-4.05607

icsd-109012-[Li(cI16)]

-4.05576

-4.05121

icsd-236858-[O8]

-4.05576

-4.05618

icsd-157920-[IrV]

-4.05576

-4.05607

icsd-76156-[bcc-W]

-4.05576

-4.05608

icsd-97742-[Sb2Te3]

-4.05576

-4.05665

icsd-43216-[Sn(tI2)]

-4.05576

-4.05608

icsd-656457-[Po(hR1)]

-4.05576

-4.05689

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

-4.05575

-4.0564

icsd-31692-[Pu(mP16)]

-4.05575

-4.05663

icsd-52412-[Sc]

-4.05575

-4.05614

icsd-182587-[Nickeline-NiAs]

-4.05575

-4.05615

icsd-105489-[FeB]

-4.05574

-4.05123

icsd-644520-[N2(epsilon)]

-4.05574

-4.05688

icsd-108326-[Cr3Si]

-3.98994

-3.99096

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

-3.93354

-3.92823

icsd-280872-[Ta(tP30)]

-3.93353

-3.92823

icsd-76041-[U(beta)]

-3.93336

-3.92825

icsd-30606-[Se(beta)]

-3.91108

-3.92544

icsd-57192-[Cs(tP8)]

-3.87071

-3.86667

icsd-2091-[Se3S5]

-3.85911

-3.85809

icsd-248474-[Pu(oF8)]

-3.85724

-3.8688

icsd-189786-[Si(oS16)]

-3.85389

-3.86853

icsd-52501-[Te(mP4)]

-3.85379

-3.86779

icsd-653797-[Pu(mS34)]

-3.83657

-3.84792

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

-3.8337

-3.83455

icsd-165725-[Co(tP28)]

-3.81813

-3.82303

icsd-639810-[In]

-3.80113

-3.79807

icsd-168172-[I(Immm)]

-3.80113

-3.79807

icsd-194468-[I2]

-3.80112

-3.79874

icsd-52916-[La]

-3.78313

-3.79435

icsd-642937-[Mn(cP20)]

-3.77928

-3.78767

icsd-653381-[U]

-3.76579

-3.74786

icsd-26482-[N2(cP8)]

-3.76545

-3.77553

icsd-27249-[CO]

-3.76545

-3.77552

icsd-187431-[CaHg2]

-3.72534

-3.72479

icsd-56897-[SmNiSb]

-3.72534

-3.7248

icsd-104296-[Hg(LT)]

-3.71508

-3.71431

icsd-108682-[Pr(hP6)]

-3.71507

-3.71432

icsd-15535-[O2(hR2)]

-3.71507

-3.7187

icsd-248500-[O2(mS4)]

-3.71486

-3.71865

icsd-616526-[As]

-3.6729

-3.66891

icsd-52914-[ccp-Cu]

-3.66848

-3.66062

icsd-161381-[K(HP)]

-3.66224

-3.66299

icsd-652633-[Sm]

-3.66067

-3.65982

icsd-37090-[S6]

-3.63162

-3.63625

icsd-165132-[B28]

-3.60699

-3.61537

icsd-609832-[P(black)]

-3.58543

-3.59171

icsd-245956-[Ge]

-3.5605

-3.57079

icsd-43251-[S8(Fddd)]

-3.53971

-3.54649

icsd-24892-[N2]

-3.48576

-3.48414

icsd-189460-[MnP]

-3.46036

-3.46586

icsd-173517-[Ge(HP)]

-3.4322

-3.45277

icsd-26463-[S12]

-3.41688

-3.42195

icsd-42679-[Sb(mP4)]

-3.36081

-3.36984

icsd-43539-[Ga(Cmcm)]

-3.35852

-3.35361

icsd-653719-[Bi]

-3.35385

-3.35714

icsd-56503-[GaSb]

-3.35125

-3.35101

icsd-236662-[Sn]

-3.35124

-3.35102

icsd-162242-[Ca(III)]

-3.34837

-3.35304

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

-3.34568

-3.34505

icsd-109018-[Cs(HP)]

-3.34011

-3.3447

icsd-189436-[B(tP50)]

-3.3202

-3.32923

icsd-162256-[Ga]

-3.27639

-3.27632

icsd-28540-[H2]

-3.22143

-3.22226

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

-3.16174

-3.15997

icsd-88815-[Graphite(oS16)]

-3.16173

-3.15998

icsd-188336-[(Ca8)xCa2]

-3.16172

-3.15997

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

-3.10131

-3.10267

icsd-653045-[Se(gamma)]

-3.06957

-3.06925

icsd-182732-[BN(P1)]

-3.06957

-3.06822

icsd-193439-[Graphite(2H)]

-3.06342

-3.06602

icsd-31170-[C(P63mc)]

-3.06342

-3.06602

icsd-62747-[B(hR12)]

-3.04422

-3.04534

icsd-88820-[Si(HP)]

-2.64586

-2.64111

icsd-167204-[Ge(hP8)]

-2.02611

-2.00991

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

-1.96931

-1.96716

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

-1.94221

-1.94573

icsd-185973-[C3N2]

-1.65218

-1.67249

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

22.7848

2.835

2.835

2.835

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

48.4707

4.4709

4.4709

2.4249

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

22.7848

2.835

2.835

2.835

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

105.705

2.4879

2.4879

19.7193

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

92.9682

2.3149

4.8726

8.2422

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

127.5046

5.0332

5.0332

5.0332

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

46.9738

3.6082

3.6082

3.6082

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

22.7848

2.835

2.835

2.835

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

22.7848

2.835

2.835

2.835

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

506.3

142.1

142.1

0.0

0.0

0.0

142.1

506.3

142.1

0.0

0.0

0.0

142.1

142.1

506.3

0.0

0.0

0.0

0.0

0.0

0.0

80.8

0.0

0.0

0.0

0.0

0.0

0.0

80.8

0.0

0.0

0.0

0.0

0.0

0.0

80.8
Elastic constants [Sn]

1

2

3

4

5

6

356.7

141.8

177.5

0.0

0.0

0.0

141.8

356.7

177.5

0.0

0.0

0.0

177.5

177.5

324.8

0.0

0.0

0.0

0.0

0.0

0.0

48.9

0.0

0.0

0.0

0.0

0.0

0.0

48.9

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

406.5

175.3

208.6

0.0

0.0

0.0

175.3

406.5

208.6

0.0

47.4

0.0

208.6

208.6

373.2

0.0

0.0

0.0

0.0

0.0

0.0

148.8

0.0

47.3

0.0

47.4

0.0

0.0

148.7

0.0

0.0

0.0

0.0

47.3

0.0

114.9
Elastic constants [Sm]

1

2

3

4

5

6

135.3

344.4

163.4

9.2

0.0

0.0

344.4

135.3

163.4

0.0

0.0

0.0

163.4

163.4

272.1

0.0

0.0

0.0

9.2

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

9.5

0.0

0.0

0.0

0.0

9.5

0.0
Elastic constants [La]

1

2

3

4

5

6

461.6

162.4

213.5

0.0

0.0

0.0

162.4

351.9

190.6

0.0

0.0

0.0

213.5

190.6

339.2

0.0

0.0

0.0

0.0

0.0

0.0

67.7

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

6.8
Elastic constants [diamond]

1

2

3

4

5

6

39.5

119.7

119.7

0.0

0.0

0.0

119.7

39.5

119.7

0.0

0.0

0.0

119.7

119.7

39.5

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

115.0

332.3

332.3

0.0

0.0

0.0

332.3

115.0

332.3

0.0

0.0

0.0

332.3

332.3

115.0

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

506.3

142.1

142.1

0.0

0.0

0.0

142.1

506.3

142.1

0.0

0.0

0.0

142.1

142.1

506.3

0.0

0.0

0.0

0.0

0.0

0.0

80.8

0.0

0.0

0.0

0.0

0.0

0.0

80.8

0.0

0.0

0.0

0.0

0.0

0.0

80.8
Elastic constants [hcp]

1

2

3

4

5

6

506.3

142.1

142.1

0.0

0.0

0.0

142.1

406.5

241.9

0.0

0.0

0.0

142.1

241.9

406.5

0.0

0.0

0.0

0.0

0.0

0.0

183.2

0.0

0.0

0.0

0.0

0.0

0.0

82.1

0.0

0.0

0.0

0.0

0.0

0.0

82.1