polymlp-00076 (Mo-2024-06-05)

Energy distribution

../../../../_images/distribution2561.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred386.png

Equation of state

../../../../_images/polymlp_eos386.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep386.png

Phonon density of states

../../../../_images/polymlp_phonon_dos386.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-76156-[bcc-W]

-6.35662

-6.35556

icsd-648333-[Pa]

-6.35662

-6.35556

icsd-43216-[Sn(tI2)]

-6.35662

-6.35556

icsd-246446-[Bi(III)]

-6.35662

-6.35556

icsd-157920-[IrV]

-6.35662

-6.35556

icsd-194468-[I2]

-6.35662

-6.35642

icsd-31829-[Graphite(3R)]

-6.35661

-6.35566

icsd-644520-[N2(epsilon)]

-6.35661

-6.35745

icsd-656457-[Po(hR1)]

-6.35661

-6.35568

icsd-52412-[Sc]

-6.35661

-6.35641

icsd-97742-[Sb2Te3]

-6.35661

-6.35532

icsd-31692-[Pu(mP16)]

-6.3566

-6.35594

icsd-109012-[Li(cI16)]

-6.35653

-6.36074

icsd-105489-[FeB]

-6.35651

-6.36097

icsd-108326-[Cr3Si]

-6.26755

-6.26901

icsd-76041-[U(beta)]

-6.19079

-6.18967

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

-6.19069

-6.18966

icsd-280872-[Ta(tP30)]

-6.19068

-6.18965

icsd-30606-[Se(beta)]

-6.19037

-6.20598

icsd-57192-[Cs(tP8)]

-6.13197

-6.12375

icsd-189786-[Si(oS16)]

-6.12782

-6.13875

icsd-248474-[Pu(oF8)]

-6.1278

-6.1331

icsd-52501-[Te(mP4)]

-6.1277

-6.13847

icsd-2091-[Se3S5]

-6.12314

-6.12609

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

-6.08418

-6.08647

icsd-653797-[Pu(mS34)]

-6.08256

-6.08846

icsd-165725-[Co(tP28)]

-6.06122

-6.06914

icsd-642937-[Mn(cP20)]

-6.03506

-6.041

icsd-248500-[O2(mS4)]

-6.03289

-6.03254

icsd-639810-[In]

-6.03288

-6.03372

icsd-168172-[I(Immm)]

-6.03287

-6.03373

icsd-245956-[Ge]

-6.02764

-6.03124

icsd-26482-[N2(cP8)]

-6.02763

-6.0313

icsd-27249-[CO]

-6.02762

-6.03129

icsd-652876-[hcp-Mg]

-6.00233

-5.99735

icsd-653381-[U]

-6.00232

-5.99735

icsd-236858-[O8]

-5.98724

-5.98831

icsd-616526-[As]

-5.9872

-5.98798

icsd-653045-[Se(gamma)]

-5.98712

-5.98792

icsd-104296-[Hg(LT)]

-5.98708

-5.9916

icsd-108682-[Pr(hP6)]

-5.98704

-5.99165

icsd-187431-[CaHg2]

-5.96121

-5.96225

icsd-56897-[SmNiSb]

-5.96121

-5.96225

icsd-52914-[ccp-Cu]

-5.92148

-5.92394

icsd-37090-[S6]

-5.91985

-5.90747

icsd-161381-[K(HP)]

-5.91959

-5.92426

icsd-652633-[Sm]

-5.91825

-5.92066

icsd-52916-[La]

-5.90656

-5.90112

icsd-165132-[B28]

-5.89779

-5.88533

icsd-609832-[P(black)]

-5.82273

-5.82498

icsd-188336-[(Ca8)xCa2]

-5.82273

-5.82498

icsd-42679-[Sb(mP4)]

-5.82273

-5.82394

icsd-43251-[S8(Fddd)]

-5.78337

-5.78334

icsd-43539-[Ga(Cmcm)]

-5.74375

-5.74741

icsd-189460-[MnP]

-5.74122

-5.74291

icsd-189436-[B(tP50)]

-5.70183

-5.7039

icsd-26463-[S12]

-5.6933

-5.7003

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

-5.68735

-5.69039

icsd-15535-[O2(hR2)]

-5.64172

-5.64276

icsd-173517-[Ge(HP)]

-5.63988

-5.63765

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

-5.6335

-5.63417

icsd-24892-[N2]

-5.63287

-5.63345

icsd-236662-[Sn]

-5.5398

-5.54006

icsd-56503-[GaSb]

-5.53979

-5.54007

icsd-653719-[Bi]

-5.5369

-5.5398

icsd-109018-[Cs(HP)]

-5.53657

-5.54151

icsd-162242-[Ca(III)]

-5.52243

-5.52431

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

-5.50412

-5.50067

icsd-162256-[Ga]

-5.44179

-5.44368

icsd-62747-[B(hR12)]

-5.42298

-5.42605

icsd-182587-[Nickeline-NiAs]

-5.3754

-5.37619

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

-5.28867

-5.28809

icsd-43211-[Po(alpha)]

-5.22633

-5.21648

icsd-109027-[Sr(HP)]

-5.22633

-5.2165

icsd-181082-[C(P1)]

-5.22633

-5.2165

icsd-28540-[H2]

-5.22632

-5.2254

icsd-182732-[BN(P1)]

-5.22628

-5.22432

icsd-31170-[C(P63mc)]

-5.14474

-5.14414

icsd-193439-[Graphite(2H)]

-5.14452

-5.14411

icsd-88815-[Graphite(oS16)]

-5.01025

-5.00871

icsd-88820-[Si(HP)]

-4.66663

-4.66789

icsd-185973-[C3N2]

-4.22244

-4.22964

icsd-167204-[Ge(hP8)]

-4.21198

-4.21625

icsd-245950-[Ge(cF136)]

-4.17566

-4.18039

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

-4.1669

-4.16738

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

-4.08152

-4.08322

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.1843

3.1476

3.1476

3.1476

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.5013

5.0366

5.0366

2.6215

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.5013

5.0366

5.0366

2.6215

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

143.602

2.9719

2.9719

18.7738

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

127.0465

2.5869

5.3527

9.1753

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

178.5231

5.6307

5.6307

5.6307

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

17.2947

2.5861

2.5861

2.5861

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

63.39

3.9873

3.9873

3.9873

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.1843

3.1476

3.1476

3.1476

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

63.7106

2.5555

5.3324

4.6752

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

495.4

170.7

170.7

0.0

0.0

0.0

170.7

495.4

170.7

0.0

0.0

0.0

170.7

170.7

495.4

0.0

0.0

0.0

0.0

0.0

0.0

113.4

0.0

0.0

0.0

0.0

0.0

0.0

113.4

0.0

0.0

0.0

0.0

0.0

0.0

113.4
Elastic constants [Sn]

1

2

3

4

5

6

372.6

160.2

168.8

0.0

0.0

0.0

160.2

372.6

168.8

0.0

0.0

0.0

168.8

168.8

334.8

0.0

0.0

0.0

0.0

0.0

0.0

35.7

0.0

0.0

0.0

0.0

0.0

0.0

35.7

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

325.9

162.0

207.4

0.0

35.3

0.0

162.0

372.6

167.0

0.0

0.0

0.0

207.4

167.0

304.4

0.0

0.0

0.0

0.0

0.0

0.0

2.5

0.0

0.0

35.3

0.0

0.0

0.0

73.8

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

304.1

182.8

207.8

11.9

0.0

0.0

182.8

304.1

207.8

0.0

0.0

0.0

207.8

207.8

342.0

0.0

0.0

0.0

11.9

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

11.8

0.0

0.0

0.0

0.0

11.8

59.8
Elastic constants [La]

1

2

3

4

5

6

420.4

169.8

225.2

0.0

0.0

0.0

169.8

346.0

219.7

0.0

0.0

0.0

225.2

219.7

317.8

0.0

0.0

0.0

0.0

0.0

0.0

37.2

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
Elastic constants [diamond]

1

2

3

4

5

6

96.5

124.5

124.5

0.0

0.0

0.0

124.5

96.5

124.5

0.0

0.0

0.0

124.5

124.5

96.5

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 [sc]

1

2

3

4

5

6

346.3

96.8

96.8

0.0

0.0

0.0

96.8

346.3

96.8

0.0

0.0

0.0

96.8

96.8

346.3

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

162.9

333.4

333.4

0.0

0.0

0.0

333.4

162.9

333.4

0.0

0.0

0.0

333.4

333.4

162.9

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 [bcc]

1

2

3

4

5

6

495.4

170.7

170.7

0.0

0.0

0.0

170.7

495.4

170.7

0.0

0.0

0.0

170.7

170.7

495.4

0.0

0.0

0.0

0.0

0.0

0.0

113.4

0.0

0.0

0.0

0.0

0.0

0.0

113.4

0.0

0.0

0.0

0.0

0.0

0.0

113.4
Elastic constants [hcp]

1

2

3

4

5

6

450.5

146.5

214.7

0.0

0.0

0.0

146.5

378.1

231.2

0.0

0.0

0.0

214.7

231.2

338.2

0.0

0.0

0.0

0.0

0.0

0.0

32.1

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