polymlp-00105-hybrid-0006 (Mo-2024-06-11-hybrid)

Energy distribution

../../../../_images/distribution2574.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred399.png

Equation of state

../../../../_images/polymlp_eos399.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep399.png

Phonon density of states

../../../../_images/polymlp_phonon_dos399.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-76156-[bcc-W]

-6.35623

-6.35556

icsd-648333-[Pa]

-6.35623

-6.35556

icsd-43216-[Sn(tI2)]

-6.35623

-6.35556

icsd-246446-[Bi(III)]

-6.35623

-6.35556

icsd-157920-[IrV]

-6.35623

-6.35556

icsd-194468-[I2]

-6.35622

-6.35642

icsd-31829-[Graphite(3R)]

-6.35622

-6.35566

icsd-644520-[N2(epsilon)]

-6.35622

-6.35745

icsd-656457-[Po(hR1)]

-6.35622

-6.35568

icsd-52412-[Sc]

-6.35621

-6.35641

icsd-97742-[Sb2Te3]

-6.35621

-6.35532

icsd-31692-[Pu(mP16)]

-6.3562

-6.35594

icsd-109012-[Li(cI16)]

-6.35613

-6.36074

icsd-105489-[FeB]

-6.35611

-6.36097

icsd-108326-[Cr3Si]

-6.26817

-6.26901

icsd-30606-[Se(beta)]

-6.19504

-6.20598

icsd-76041-[U(beta)]

-6.19002

-6.18967

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

-6.18983

-6.18966

icsd-280872-[Ta(tP30)]

-6.18983

-6.18965

icsd-189786-[Si(oS16)]

-6.13136

-6.13875

icsd-52501-[Te(mP4)]

-6.13132

-6.13847

icsd-57192-[Cs(tP8)]

-6.12999

-6.12375

icsd-248474-[Pu(oF8)]

-6.12887

-6.1331

icsd-2091-[Se3S5]

-6.12585

-6.12609

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

-6.08492

-6.08647

icsd-653797-[Pu(mS34)]

-6.08302

-6.08846

icsd-165725-[Co(tP28)]

-6.06429

-6.06914

icsd-642937-[Mn(cP20)]

-6.03478

-6.041

icsd-639810-[In]

-6.03263

-6.03372

icsd-248500-[O2(mS4)]

-6.03262

-6.03254

icsd-168172-[I(Immm)]

-6.03262

-6.03373

icsd-26482-[N2(cP8)]

-6.02863

-6.0313

icsd-245956-[Ge]

-6.02862

-6.03124

icsd-27249-[CO]

-6.02862

-6.03129

icsd-652876-[hcp-Mg]

-6.0011

-5.99735

icsd-653381-[U]

-6.0011

-5.99735

icsd-236858-[O8]

-5.98713

-5.98831

icsd-616526-[As]

-5.98708

-5.98798

icsd-653045-[Se(gamma)]

-5.98701

-5.98792

icsd-104296-[Hg(LT)]

-5.98699

-5.9916

icsd-108682-[Pr(hP6)]

-5.98695

-5.99165

icsd-187431-[CaHg2]

-5.96176

-5.96225

icsd-56897-[SmNiSb]

-5.96176

-5.96225

icsd-52914-[ccp-Cu]

-5.92161

-5.92394

icsd-161381-[K(HP)]

-5.92104

-5.92426

icsd-652633-[Sm]

-5.91931

-5.92066

icsd-37090-[S6]

-5.91051

-5.90747

icsd-52916-[La]

-5.90435

-5.90112

icsd-165132-[B28]

-5.89571

-5.88533

icsd-609832-[P(black)]

-5.82335

-5.82498

icsd-188336-[(Ca8)xCa2]

-5.82335

-5.82498

icsd-42679-[Sb(mP4)]

-5.82334

-5.82394

icsd-43251-[S8(Fddd)]

-5.78291

-5.78334

icsd-43539-[Ga(Cmcm)]

-5.74555

-5.74741

icsd-189460-[MnP]

-5.74308

-5.74291

icsd-189436-[B(tP50)]

-5.70219

-5.7039

icsd-26463-[S12]

-5.69589

-5.7003

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

-5.68769

-5.69039

icsd-15535-[O2(hR2)]

-5.64205

-5.64276

icsd-173517-[Ge(HP)]

-5.63602

-5.63765

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

-5.63328

-5.63417

icsd-24892-[N2]

-5.63269

-5.63345

icsd-236662-[Sn]

-5.54001

-5.54006

icsd-56503-[GaSb]

-5.54001

-5.54007

icsd-653719-[Bi]

-5.538

-5.5398

icsd-109018-[Cs(HP)]

-5.53777

-5.54151

icsd-162242-[Ca(III)]

-5.52324

-5.52431

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

-5.50305

-5.50067

icsd-162256-[Ga]

-5.44256

-5.44368

icsd-62747-[B(hR12)]

-5.42343

-5.42605

icsd-182587-[Nickeline-NiAs]

-5.3758

-5.37619

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

-5.28804

-5.28809

icsd-43211-[Po(alpha)]

-5.2267

-5.21648

icsd-109027-[Sr(HP)]

-5.2267

-5.2165

icsd-181082-[C(P1)]

-5.2267

-5.2165

icsd-28540-[H2]

-5.2267

-5.2254

icsd-182732-[BN(P1)]

-5.22666

-5.22432

icsd-31170-[C(P63mc)]

-5.14423

-5.14414

icsd-193439-[Graphite(2H)]

-5.14404

-5.14411

icsd-88815-[Graphite(oS16)]

-5.01022

-5.00871

icsd-88820-[Si(HP)]

-4.66621

-4.66789

icsd-185973-[C3N2]

-4.22088

-4.22964

icsd-167204-[Ge(hP8)]

-4.21359

-4.21625

icsd-245950-[Ge(cF136)]

-4.17646

-4.18039

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

-4.16608

-4.16738

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

-4.08092

-4.08322

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.1819

3.1475

3.1475

3.1475

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.5427

5.0349

5.0349

2.625

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.5427

5.0349

5.0349

2.625

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

143.6904

2.9713

2.9713

18.7932

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

127.0378

2.5823

5.3442

9.2053

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

178.5879

5.6314

5.6314

5.6314

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

17.2964

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

63.3811

3.9871

3.9871

3.9871

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.1819

3.1475

3.1475

3.1475

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

63.6988

2.5495

5.3386

4.6801

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

469.0

182.8

182.8

0.0

0.0

0.0

182.8

469.0

182.8

0.0

0.0

0.0

182.8

182.8

469.0

0.0

0.0

0.0

0.0

0.0

0.0

104.7

0.0

0.0

0.0

0.0

0.0

0.0

104.7

0.0

0.0

0.0

0.0

0.0

0.0

104.7
Elastic constants [Sn]

1

2

3

4

5

6

371.2

150.5

150.4

0.0

0.0

0.0

150.5

371.2

150.4

0.0

0.0

0.0

150.4

150.4

332.2

0.0

0.0

0.0

0.0

0.0

0.0

49.7

0.0

0.0

0.0

0.0

0.0

0.0

49.7

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

327.7

150.5

184.8

0.0

30.9

0.0

150.5

371.2

150.5

0.0

0.3

0.0

184.8

150.5

306.1

0.0

0.0

0.0

0.0

0.0

0.0

13.5

0.0

0.0

30.9

0.3

0.0

0.0

82.9

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

318.3

193.9

207.8

12.5

0.0

0.0

193.9

318.3

207.8

0.0

0.0

0.0

207.8

207.8

360.4

0.0

0.0

0.0

12.5

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

13.0

0.0

0.0

0.0

0.0

13.0

62.0
Elastic constants [La]

1

2

3

4

5

6

446.2

174.0

211.6

0.0

0.0

0.0

174.0

331.5

214.9

0.0

0.0

0.0

211.6

214.9

299.5

0.0

0.0

0.0

0.0

0.0

0.0

31.5

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
Elastic constants [diamond]

1

2

3

4

5

6

92.4

129.4

129.4

0.0

0.0

0.0

129.4

92.4

129.4

0.0

0.0

0.0

129.4

129.4

92.4

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

360.6

100.6

100.6

0.0

0.0

0.0

100.6

360.6

100.6

0.0

0.0

0.0

100.6

100.6

360.6

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

100.6

302.2

302.2

0.0

0.0

0.0

302.2

100.6

302.2

0.0

0.0

0.0

302.2

302.2

100.6

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

469.0

182.8

182.8

0.0

0.0

0.0

182.8

469.0

182.8

0.0

0.0

0.0

182.8

182.8

469.0

0.0

0.0

0.0

0.0

0.0

0.0

104.7

0.0

0.0

0.0

0.0

0.0

0.0

104.7

0.0

0.0

0.0

0.0

0.0

0.0

104.7
Elastic constants [hcp]

1

2

3

4

5

6

466.6

158.2

200.6

0.0

0.0

0.0

158.2

404.5

228.1

0.0

0.0

0.0

200.6

228.1

353.5

0.0

0.0

0.0

0.0

0.0

0.0

36.2

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