polymlp-00283 (Mo-2024-06-05)

Energy distribution

../../../../_images/distribution2566.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred391.png

Equation of state

../../../../_images/polymlp_eos391.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep391.png

Phonon density of states

../../../../_images/polymlp_phonon_dos391.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-76156-[bcc-W]

-6.35652

-6.35556

icsd-246446-[Bi(III)]

-6.35652

-6.35556

icsd-648333-[Pa]

-6.35652

-6.35556

icsd-43216-[Sn(tI2)]

-6.35652

-6.35556

icsd-157920-[IrV]

-6.35652

-6.35556

icsd-31829-[Graphite(3R)]

-6.35652

-6.35566

icsd-194468-[I2]

-6.35652

-6.35642

icsd-644520-[N2(epsilon)]

-6.35651

-6.35745

icsd-656457-[Po(hR1)]

-6.35651

-6.35568

icsd-52412-[Sc]

-6.35651

-6.35641

icsd-97742-[Sb2Te3]

-6.35651

-6.35532

icsd-31692-[Pu(mP16)]

-6.3565

-6.35594

icsd-109012-[Li(cI16)]

-6.35641

-6.36074

icsd-105489-[FeB]

-6.35639

-6.36097

icsd-108326-[Cr3Si]

-6.26825

-6.26901

icsd-30606-[Se(beta)]

-6.19933

-6.20598

icsd-76041-[U(beta)]

-6.18998

-6.18967

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

-6.18984

-6.18966

icsd-280872-[Ta(tP30)]

-6.18984

-6.18965

icsd-189786-[Si(oS16)]

-6.13548

-6.13875

icsd-52501-[Te(mP4)]

-6.13547

-6.13847

icsd-248474-[Pu(oF8)]

-6.13072

-6.1331

icsd-57192-[Cs(tP8)]

-6.12572

-6.12375

icsd-2091-[Se3S5]

-6.12541

-6.12609

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

-6.0863

-6.08647

icsd-653797-[Pu(mS34)]

-6.08494

-6.08846

icsd-165725-[Co(tP28)]

-6.06479

-6.06914

icsd-642937-[Mn(cP20)]

-6.03669

-6.041

icsd-639810-[In]

-6.03211

-6.03372

icsd-168172-[I(Immm)]

-6.03211

-6.03373

icsd-248500-[O2(mS4)]

-6.03209

-6.03254

icsd-26482-[N2(cP8)]

-6.02945

-6.0313

icsd-27249-[CO]

-6.02944

-6.03129

icsd-245956-[Ge]

-6.02943

-6.03124

icsd-653381-[U]

-5.9989

-5.99735

icsd-652876-[hcp-Mg]

-5.9989

-5.99735

icsd-236858-[O8]

-5.98657

-5.98831

icsd-616526-[As]

-5.98652

-5.98798

icsd-653045-[Se(gamma)]

-5.98648

-5.98792

icsd-104296-[Hg(LT)]

-5.98642

-5.9916

icsd-108682-[Pr(hP6)]

-5.98641

-5.99165

icsd-187431-[CaHg2]

-5.96177

-5.96225

icsd-56897-[SmNiSb]

-5.96177

-5.96225

icsd-52914-[ccp-Cu]

-5.92307

-5.92394

icsd-161381-[K(HP)]

-5.92222

-5.92426

icsd-652633-[Sm]

-5.92046

-5.92066

icsd-37090-[S6]

-5.91062

-5.90747

icsd-52916-[La]

-5.90296

-5.90112

icsd-165132-[B28]

-5.89184

-5.88533

icsd-42679-[Sb(mP4)]

-5.82363

-5.82394

icsd-188336-[(Ca8)xCa2]

-5.82362

-5.82498

icsd-609832-[P(black)]

-5.82362

-5.82498

icsd-43251-[S8(Fddd)]

-5.78346

-5.78334

icsd-43539-[Ga(Cmcm)]

-5.74502

-5.74741

icsd-189460-[MnP]

-5.74269

-5.74291

icsd-189436-[B(tP50)]

-5.70162

-5.7039

icsd-26463-[S12]

-5.69687

-5.7003

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

-5.68807

-5.69039

icsd-15535-[O2(hR2)]

-5.64188

-5.64276

icsd-173517-[Ge(HP)]

-5.63461

-5.63765

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

-5.63238

-5.63417

icsd-24892-[N2]

-5.63211

-5.63345

icsd-653719-[Bi]

-5.53932

-5.5398

icsd-56503-[GaSb]

-5.53927

-5.54007

icsd-236662-[Sn]

-5.53927

-5.54006

icsd-109018-[Cs(HP)]

-5.53688

-5.54151

icsd-162242-[Ca(III)]

-5.5237

-5.52431

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

-5.50236

-5.50067

icsd-162256-[Ga]

-5.4425

-5.44368

icsd-62747-[B(hR12)]

-5.4242

-5.42605

icsd-182587-[Nickeline-NiAs]

-5.37582

-5.37619

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

-5.28841

-5.28809

icsd-43211-[Po(alpha)]

-5.22683

-5.21648

icsd-109027-[Sr(HP)]

-5.22682

-5.2165

icsd-181082-[C(P1)]

-5.22682

-5.2165

icsd-28540-[H2]

-5.22682

-5.2254

icsd-182732-[BN(P1)]

-5.22678

-5.22432

icsd-31170-[C(P63mc)]

-5.14368

-5.14414

icsd-193439-[Graphite(2H)]

-5.14357

-5.14411

icsd-88815-[Graphite(oS16)]

-5.0103

-5.00871

icsd-88820-[Si(HP)]

-4.66705

-4.66789

icsd-185973-[C3N2]

-4.22911

-4.22964

icsd-167204-[Ge(hP8)]

-4.21299

-4.21625

icsd-245950-[Ge(cF136)]

-4.17729

-4.18039

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

-4.16713

-4.16738

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

-4.08199

-4.08322

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.1753

3.1473

3.1473

3.1473

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.554

5.031

5.031

2.6295

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.1753

3.1473

3.1473

3.1473

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

143.6727

2.9697

2.9697

18.8108

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

126.9085

2.5779

5.3755

9.158

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

178.5685

5.6312

5.6312

5.6312

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

17.2941

2.586

2.586

2.586

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

63.443

3.9884

3.9884

3.9884

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.1753

3.1473

3.1473

3.1473

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

63.6652

2.548

5.3407

4.6784

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

491.3

181.6

181.6

0.0

0.0

0.0

181.6

491.3

181.6

0.0

0.0

0.0

181.6

181.6

491.3

0.0

0.0

0.0

0.0

0.0

0.0

109.5

0.0

0.0

0.0

0.0

0.0

0.0

109.5

0.0

0.0

0.0

0.0

0.0

0.0

109.5
Elastic constants [Sn]

1

2

3

4

5

6

313.6

151.3

160.7

0.0

0.0

0.0

151.3

313.6

160.7

0.0

0.0

0.0

160.7

160.7

340.7

0.0

0.0

0.0

0.0

0.0

0.0

40.8

0.0

0.0

0.0

0.0

0.0

0.0

40.8

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

447.2

225.6

181.6

0.0

0.0

0.0

225.6

447.2

181.6

0.0

0.0

0.0

181.6

181.6

491.3

0.0

0.0

0.0

0.0

0.0

0.0

110.6

0.0

0.0

0.0

0.0

0.0

0.0

110.6

0.0

0.0

0.0

0.0

0.0

0.0

154.5
Elastic constants [Sm]

1

2

3

4

5

6

370.0

204.4

217.1

7.9

0.0

0.0

204.4

370.0

217.1

0.0

0.0

0.0

217.1

217.1

363.3

0.0

0.0

0.0

7.9

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

8.0

0.0

0.0

0.0

0.0

8.0

79.2
Elastic constants [La]

1

2

3

4

5

6

444.6

169.9

194.1

0.0

0.0

0.0

169.9

342.9

211.4

0.0

0.0

0.0

194.1

211.4

299.2

0.0

0.0

0.0

0.0

0.0

0.0

31.0

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 [diamond]

1

2

3

4

5

6

97.4

137.5

137.5

0.0

0.0

0.0

137.5

97.4

137.5

0.0

0.0

0.0

137.5

137.5

97.4

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 [sc]

1

2

3

4

5

6

370.9

96.7

96.7

0.0

0.0

0.0

96.7

370.9

96.7

0.0

0.0

0.0

96.7

96.7

370.9

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

120.1

314.2

314.2

0.0

0.0

0.0

314.2

120.1

314.2

0.0

0.0

0.0

314.2

314.2

120.1

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

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

491.3

181.6

181.6

0.0

0.0

0.0

181.6

491.3

181.6

0.0

0.0

0.0

181.6

181.6

491.3

0.0

0.0

0.0

0.0

0.0

0.0

109.5

0.0

0.0

0.0

0.0

0.0

0.0

109.5

0.0

0.0

0.0

0.0

0.0

0.0

109.5
Elastic constants [hcp]

1

2

3

4

5

6

449.2

151.0

158.8

0.0

0.0

0.0

151.0

399.3

217.4

0.0

0.0

0.0

158.8

217.4

340.3

0.0

0.0

0.0

0.0

0.0

0.0

32.2

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